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PUBCHEM-ZINC05849179

 MMsINC code: MMs03415717
Type: Ionized
Formula: C9H15Cl2NO
SMILES:   ClC1CC(Cl)C2C([NH2+]CCC2)C1[O-]
InChI:   InChI=1/C9H14Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h5-9,12H,1-4H2/q-1/p+1/t5-,6+,7+,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=5.01623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.131 g/mol  logS: -1.71195  SlogP: 1.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284694  Sterimol/B1: 3.57123  Sterimol/B2: 3.75939  Sterimol/B3: 4.81541
  Sterimol/B4: 5.17659  Sterimol/L: 9.7042 
 
 Surface and Volume Properties
  Accessible surface: 375.826  Positive charged surface: 216.113  Negative charged surface: 159.713  Volume: 196.25
  Hydrophobic surface: 220.235  Hydrophilic surface: 155.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03415716
PUBCHEM-ZINC05849179