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NCID-ZINC01718041

 MMsINC code: MMs02343423
Type: Neutral
Formula: C10H15ClO
SMILES:   ClC12CC(=O)C(CC1)(C)C2(C)C
InChI:   InChI=1/C10H15ClO/c1-8(2)9(3)4-5-10(8,11)6-7(9)12/h4-6H2,1-3H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=60.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.682 g/mol  logS: -1.83387  SlogP: 3.183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.817873  Sterimol/B1: 2.26013  Sterimol/B2: 2.91702  Sterimol/B3: 5.20474
  Sterimol/B4: 5.56961  Sterimol/L: 8.4983 
 
 Surface and Volume Properties
  Accessible surface: 347.888  Positive charged surface: 189.939  Negative charged surface: 157.949  Volume: 183.875
  Hydrophobic surface: 209.863  Hydrophilic surface: 138.025
 
 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.