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SPECS-ZINC04104663

 MMsINC code: MMs03936902
Type: Neutral
Formula: C21H30O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(=O)C3)C)CC
InChI:   InChI=1/C21H30O3/c1-4-21(24)10-7-16-14-12-18(23)17-11-13(22)5-8-19(17,2)15(14)6-9-20(16,21)3/h11,14-16,24H,4-10,12H2,1-3H3/t14-,15+,16-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -3.86883  SlogP: 3.8384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156692  Sterimol/B1: 2.42424  Sterimol/B2: 2.8667  Sterimol/B3: 5.28424
  Sterimol/B4: 5.83622  Sterimol/L: 14.944 
 
 Surface and Volume Properties
  Accessible surface: 522.604  Positive charged surface: 339.539  Negative charged surface: 183.065  Volume: 331.5
  Hydrophobic surface: 360.376  Hydrophilic surface: 162.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.