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IBS-ZINC00093642

MMsINC code: MMs01729776

Type: Ionized
Formula: C18H17ClNO3+
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)c(C[NH+](C)C)c1O
InChI:   InChI=1/C18H16ClNO3/c1-20(2)10-14-17(22)15(19)8-13-12(9-16(21)23-18(13)14)11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=58.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.791 g/mol  logS: -4.76789  SlogP: 2.12449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788266  Sterimol/B1: 2.25601  Sterimol/B2: 5.20359  Sterimol/B3: 5.7952
  Sterimol/B4: 5.92242  Sterimol/L: 16.2307 
 
 Surface and Volume Properties
  Accessible surface: 564.742  Positive charged surface: 355.619  Negative charged surface: 209.123  Volume: 307.625
  Hydrophobic surface: 432.58  Hydrophilic surface: 132.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs01729775
IBS-ZINC00093642