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ACROSORGANICS-ZINC03861000

 MMsINC code: MMs00015693
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)CC1C2CC(C1)CC2
InChI:   InChI=1/C9H14O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2,(H,10,11)/t6-,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.68275  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26552  Sterimol/B1: 2.31632  Sterimol/B2: 3.02388  Sterimol/B3: 4.37242
  Sterimol/B4: 4.84621  Sterimol/L: 10.4655 
 
 Surface and Volume Properties
  Accessible surface: 337.525  Positive charged surface: 244.624  Negative charged surface: 92.901  Volume: 156.75
  Hydrophobic surface: 245.98  Hydrophilic surface: 91.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00015694
ACROSORGANICS-ZINC03861000