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KEYORGANICS-ZINC03883407

 MMsINC code: MMs02114046
Type: Ionized
Formula: C22H21ClNO3-
SMILES:   Clc1ccc(cc1)C1N(C2CCCCC2)C(=O)c2c(cccc2)C1C(=O)[O-]
InChI:   InChI=1/C22H22ClNO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h4-5,8-13,16,19-20H,1-3,6-7H2,(H,26,27)/p-1/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=64.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.867 g/mol  logS: -5.71307  SlogP: 3.7988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275016  Sterimol/B1: 2.76026  Sterimol/B2: 3.44073  Sterimol/B3: 5.90891
  Sterimol/B4: 9.76815  Sterimol/L: 14.2732 
 
 Surface and Volume Properties
  Accessible surface: 603.324  Positive charged surface: 327.565  Negative charged surface: 275.758  Volume: 360
  Hydrophobic surface: 517.512  Hydrophilic surface: 85.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02114045
KEYORGANICS-ZINC03883407