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PUBCHEM-ZINC06482778

 MMsINC code: MMs03759154
Type: Neutral
Formula: C19H22O4
SMILES:   O1C2C=3C(C4C(C5CCC(=O)C5(CC4)C)C2)(CCC(=O)C=3)C1=O
InChI:   InChI=1/C19H22O4/c1-18-6-5-13-11(12(18)2-3-16(18)21)9-15-14-8-10(20)4-7-19(13,14)17(22)23-15/h8,11-13,15H,2-7,9H2,1H3/t11-,12-,13-,15+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.381 g/mol  logS: -2.82544  SlogP: 2.6028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19354  Sterimol/B1: 3.38173  Sterimol/B2: 3.5477  Sterimol/B3: 4.72016
  Sterimol/B4: 5.53796  Sterimol/L: 13.5264 
 
 Surface and Volume Properties
  Accessible surface: 478.243  Positive charged surface: 293.109  Negative charged surface: 185.134  Volume: 289.5
  Hydrophobic surface: 319.686  Hydrophilic surface: 158.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.