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NCID-ZINC04428296

 MMsINC code: MMs02386724
Type: Neutral
Formula: C31H52O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.755 g/mol  logS: -11.9855  SlogP: 8.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052501  Sterimol/B1: 2.55743  Sterimol/B2: 3.92261  Sterimol/B3: 4.83906
  Sterimol/B4: 6.163  Sterimol/L: 23.1811 
 
 Surface and Volume Properties
  Accessible surface: 775.656  Positive charged surface: 558.842  Negative charged surface: 216.814  Volume: 502.375
  Hydrophobic surface: 624.662  Hydrophilic surface: 150.994
 
 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.