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CHEMDIV-ZINC03900200

 MMsINC code: MMs00918274
Type: Ionized
Formula: C12H18ClN2O2+
SMILES:   ClC=1CC2C(CC=1)C(=O)N(CC[NH+](C)C)C2=O
InChI:   InChI=1/C12H17ClN2O2/c1-14(2)5-6-15-11(16)9-4-3-8(13)7-10(9)12(15)17/h3,9-10H,4-7H2,1-2H3/p+1/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=10.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.741 g/mol  logS: -0.82906  SlogP: -0.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105747  Sterimol/B1: 2.87672  Sterimol/B2: 3.16745  Sterimol/B3: 4.68548
  Sterimol/B4: 4.97656  Sterimol/L: 14.427 
 
 Surface and Volume Properties
  Accessible surface: 474.143  Positive charged surface: 328.193  Negative charged surface: 145.95  Volume: 244.875
  Hydrophobic surface: 340.504  Hydrophilic surface: 133.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00918273
CHEMDIV-ZINC03900200