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NCID-ZINC04775104

 MMsINC code: MMs02403950
Type: Neutral
Formula: C19H28O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(CC(=O)C=C1CC3)C)C
InChI:   InChI=1/C19H28O2/c1-17-11-13(20)10-12(17)4-5-14-15(17)6-8-18(2)16(14)7-9-19(18,3)21/h10,14-16,21H,4-9,11H2,1-3H3/t14-,15+,16+,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.27606  SlogP: 3.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182846  Sterimol/B1: 1.969  Sterimol/B2: 3.59843  Sterimol/B3: 4.97648
  Sterimol/B4: 5.40952  Sterimol/L: 13.5841 
 
 Surface and Volume Properties
  Accessible surface: 485.103  Positive charged surface: 334.667  Negative charged surface: 150.435  Volume: 297.25
  Hydrophobic surface: 356.642  Hydrophilic surface: 128.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.