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NCID-ZINC05201755

 MMsINC code: MMs02447667
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)C1C2C1CCCCCC2
InChI:   InChI=1/C10H16O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h7-9H,1-6H2,(H,11,12)/t7-,8+,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.88452  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262131  Sterimol/B1: 3.10545  Sterimol/B2: 3.65669  Sterimol/B3: 3.80749
  Sterimol/B4: 4.51881  Sterimol/L: 10.7088 
 
 Surface and Volume Properties
  Accessible surface: 357.369  Positive charged surface: 253.891  Negative charged surface: 103.478  Volume: 173
  Hydrophobic surface: 260.571  Hydrophilic surface: 96.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02447668
NCID-ZINC05201755