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AURORAFEINCHEMIE-ZINC05305836

 MMsINC code: MMs00473613
Type: Ionized
Formula: C19H21ClN3O4-
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)N1CCC(CC1)C(=O)[O-])C
InChI:   InChI=1/C19H22ClN3O4/c1-11(18(25)23-7-5-12(6-8-23)19(26)27)21-17(24)16-10-13-9-14(20)3-4-15(13)22(16)2/h3-4,9-12H,5-8H2,1-2H3,(H,21,24)(H,26,27)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.847 g/mol  logS: -3.56107  SlogP: 1.2977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291334  Sterimol/B1: 2.35146  Sterimol/B2: 3.15551  Sterimol/B3: 4.8717
  Sterimol/B4: 6.67433  Sterimol/L: 19.8166 
 
 Surface and Volume Properties
  Accessible surface: 633.629  Positive charged surface: 353.49  Negative charged surface: 274.459  Volume: 352.625
  Hydrophobic surface: 472.231  Hydrophilic surface: 161.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00473612
AURORAFEINCHEMIE-ZINC05305836