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NCID-ZINC05600317

 MMsINC code: MMs02478938
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)CC1C2C(CC1)CCC2
InChI:   InChI=1/C10H16O2/c11-10(12)6-8-5-4-7-2-1-3-9(7)8/h7-9H,1-6H2,(H,11,12)/t7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -3.19797  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141945  Sterimol/B1: 2.85746  Sterimol/B2: 2.94336  Sterimol/B3: 3.44867
  Sterimol/B4: 5.27465  Sterimol/L: 11.5698 
 
 Surface and Volume Properties
  Accessible surface: 368.587  Positive charged surface: 276.425  Negative charged surface: 92.1619  Volume: 174
  Hydrophobic surface: 277.878  Hydrophilic surface: 90.709
 
 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


MMs02478939
NCID-ZINC05600317