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NANOSIN-ZINC04258703

 MMsINC code: MMs02205905
Type: Neutral
Formula: C34H56O2
SMILES:   O(C(=O)C1CCCCC1)C1CC2C=CC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C
)C
InChI:   InChI=1/C34H56O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h14-15,23-31H,6-13,16-22H2,1-5H3/t24-,26+,27+,28-,29-,30+,31-,33+,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.82 g/mol  logS: -12.6735  SlogP: 9.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035033  Sterimol/B1: 2.31892  Sterimol/B2: 3.74963  Sterimol/B3: 5.02467
  Sterimol/B4: 5.5852  Sterimol/L: 26.8831 
 
 Surface and Volume Properties
  Accessible surface: 840.587  Positive charged surface: 646.212  Negative charged surface: 194.376  Volume: 544
  Hydrophobic surface: 711.713  Hydrophilic surface: 128.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.