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NCID-ZINC01576097

 MMsINC code: MMs02234717
Type: Ionized
Formula: C20H21N2O7-
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(=O)[O-]
InChI:   InChI=1/C20H22N2O7/c23-11-17(22-20(28)29-12-14-4-2-1-3-5-14)18(25)21-16(19(26)27)10-13-6-8-15(24)9-7-13/h1-9,16-17,23-24H,10-12H2,(H,21,25)(H,22,28)(H,26,27)/p-1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.395 g/mol  logS: -3.30157  SlogP: -0.27693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721089  Sterimol/B1: 2.41995  Sterimol/B2: 5.2619  Sterimol/B3: 5.52324
  Sterimol/B4: 6.60237  Sterimol/L: 17.7428 
 
 Surface and Volume Properties
  Accessible surface: 680.937  Positive charged surface: 385.063  Negative charged surface: 295.874  Volume: 364.25
  Hydrophobic surface: 451.769  Hydrophilic surface: 229.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02234716
NCID-ZINC01576097