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AURORAFEINCHEMIE-ZINC00754219

 MMsINC code: MMs00447747
Type: Ionized
Formula: C21H17N2O5-
SMILES:   O(C)c1c2c(C3N(C(Cc4c3[nH]c3c4cccc3)C(=O)[O-])C2=O)ccc1OC
InChI:   InChI=1/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26)/p-1/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.376 g/mol  logS: -4.29906  SlogP: 1.50037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651822  Sterimol/B1: 2.45078  Sterimol/B2: 2.60871  Sterimol/B3: 4.3343
  Sterimol/B4: 9.22902  Sterimol/L: 15.7519 
 
 Surface and Volume Properties
  Accessible surface: 595.603  Positive charged surface: 372.953  Negative charged surface: 217.114  Volume: 338.5
  Hydrophobic surface: 460.713  Hydrophilic surface: 134.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00447746
AURORAFEINCHEMIE-ZINC00754219