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NCID-ZINC05124525

 MMsINC code: MMs02443663
Type: Neutral
Formula: C11H16O2
SMILES:   O(C(=O)C1C2C1CCC=CCC2)C
InChI:   InChI=1/C11H16O2/c1-13-11(12)10-8-6-4-2-3-5-7-9(8)10/h2-3,8-10H,4-7H2,1H3/b3-2-/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=59.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.13253  SlogP: 2.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139046  Sterimol/B1: 3.1041  Sterimol/B2: 3.38997  Sterimol/B3: 4.14835
  Sterimol/B4: 4.40802  Sterimol/L: 11.9538 
 
 Surface and Volume Properties
  Accessible surface: 391.355  Positive charged surface: 297.024  Negative charged surface: 94.3316  Volume: 187.625
  Hydrophobic surface: 334.648  Hydrophilic surface: 56.707
 
 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.