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CHEMDIV-ZINC03900200

 MMsINC code: MMs00918273
Type: Neutral
Formula: C12H17ClN2O2
SMILES:   ClC=1CC2C(CC=1)C(=O)N(CCN(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/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=16.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.733 g/mol  logS: -0.85345  SlogP: 1.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11216  Sterimol/B1: 2.92651  Sterimol/B2: 3.00093  Sterimol/B3: 4.62802
  Sterimol/B4: 5.19822  Sterimol/L: 14.3831 
 
 Surface and Volume Properties
  Accessible surface: 464.627  Positive charged surface: 313.812  Negative charged surface: 150.815  Volume: 240.125
  Hydrophobic surface: 386.367  Hydrophilic surface: 78.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00918274
CHEMDIV-ZINC03900200