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NCID-ZINC01711581

 MMsINC code: MMs02338588
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C1C2C1C=CCCCC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-7-5-3-1-2-4-6-8(7)9/h3,5,7-9H,1-2,4,6H2,(H,11,12)/b5-3+/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=169.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.7202  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204143  Sterimol/B1: 2.59561  Sterimol/B2: 3.52056  Sterimol/B3: 3.7765
  Sterimol/B4: 4.39533  Sterimol/L: 10.7318 
 
 Surface and Volume Properties
  Accessible surface: 355.703  Positive charged surface: 238.154  Negative charged surface: 117.55  Volume: 169
  Hydrophobic surface: 249.618  Hydrophilic surface: 106.085
 
 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


MMs02338589
NCID-ZINC01711581