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NANOSIN-ZINC04644852

 MMsINC code: MMs02208609
Type: Neutral
Formula: C23H30O
SMILES:   OC1CC(CCC1CCCCC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H30O/c1-2-3-5-10-21-15-16-22(17-23(21)24)20-13-11-19(12-14-20)18-8-6-4-7-9-18/h4,6-9,11-14,21-24H,2-3,5,10,15-17H2,1H3/t21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.492 g/mol  logS: -7.05033  SlogP: 6.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481677  Sterimol/B1: 2.02186  Sterimol/B2: 3.56386  Sterimol/B3: 3.69691
  Sterimol/B4: 9.63788  Sterimol/L: 17.7683 
 
 Surface and Volume Properties
  Accessible surface: 631.473  Positive charged surface: 411.346  Negative charged surface: 208.506  Volume: 354.875
  Hydrophobic surface: 566.019  Hydrophilic surface: 65.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.