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NCID-ZINC01702858

 MMsINC code: MMs02332066
Type: Neutral
Formula: C10H16O2
SMILES:   O1C2CCC(CCC1=O)C2(C)C
InChI:   InChI=1/C10H16O2/c1-10(2)7-3-5-8(10)12-9(11)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.46526  SlogP: 2.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468297  Sterimol/B1: 2.05164  Sterimol/B2: 3.5545  Sterimol/B3: 3.82177
  Sterimol/B4: 5.87976  Sterimol/L: 9.1128 
 
 Surface and Volume Properties
  Accessible surface: 332.593  Positive charged surface: 227.236  Negative charged surface: 105.356  Volume: 168.75
  Hydrophobic surface: 248.473  Hydrophilic surface: 84.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.