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AURORAFEINCHEMIE-ZINC00517831

 MMsINC code: MMs00447227
Type: Neutral
Formula: C19H24O2
SMILES:   Oc1c2c(CCC3C4CCC(=O)C4(CCC23)C)c(cc1)C
InChI:   InChI=1/C19H24O2/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3,7,13-15,20H,4-6,8-10H2,1-2H3/t13-,14-,15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.399 g/mol  logS: -4.27305  SlogP: 4.12579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117114  Sterimol/B1: 2.21522  Sterimol/B2: 3.6936  Sterimol/B3: 3.9128
  Sterimol/B4: 6.90668  Sterimol/L: 13.0335 
 
 Surface and Volume Properties
  Accessible surface: 480.694  Positive charged surface: 318.815  Negative charged surface: 161.879  Volume: 286.5
  Hydrophobic surface: 391.929  Hydrophilic surface: 88.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.