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NCID-ZINC04684229

 MMsINC code: MMs02393364
Type: Neutral
Formula: C11H16O2
SMILES:   OC1C=CC(O)C2CC=CCC12C
InChI:   InChI=1/C11H16O2/c1-11-7-3-2-4-8(11)9(12)5-6-10(11)13/h2-3,5-6,8-10,12-13H,4,7H2,1H3/t8-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=46.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -0.61305  SlogP: 1.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284449  Sterimol/B1: 2.01096  Sterimol/B2: 3.83887  Sterimol/B3: 4.3863
  Sterimol/B4: 4.83407  Sterimol/L: 9.99465 
 
 Surface and Volume Properties
  Accessible surface: 359.008  Positive charged surface: 263.846  Negative charged surface: 95.1615  Volume: 184.125
  Hydrophobic surface: 217.975  Hydrophilic surface: 141.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.