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CHEMBRIDGE-ZINC04043750

 MMsINC code: MMs00760621
Type: Neutral
Formula: C17H24O4
SMILES:   O1CCC(CC1C(C)C)(CC(O)=O)c1ccccc1OC
InChI:   InChI=1/C17H24O4/c1-12(2)15-10-17(8-9-21-15,11-16(18)19)13-6-4-5-7-14(13)20-3/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.52294  SlogP: 3.2427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414347  Sterimol/B1: 4.25827  Sterimol/B2: 4.55877  Sterimol/B3: 4.93656
  Sterimol/B4: 5.75187  Sterimol/L: 12.8107 
 
 Surface and Volume Properties
  Accessible surface: 497.774  Positive charged surface: 364.565  Negative charged surface: 133.209  Volume: 290
  Hydrophobic surface: 380.712  Hydrophilic surface: 117.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00760622
CHEMBRIDGE-ZINC04043750