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NCID-ZINC01717020

 MMsINC code: MMs02342574
Type: Ionized
Formula: C27H16NO5-
SMILES:   O1c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)[O-])ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C27H17NO5/c29-25(21-10-4-1-7-17(21)18-8-2-5-11-22(18)26(30)31)28-16-13-14-20-19-9-3-6-12-23(19)27(32)33-24(20)15-16/h1-15H,(H,28,29)(H,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.427 g/mol  logS: -9.31778  SlogP: 4.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103211  Sterimol/B1: 3.38223  Sterimol/B2: 4.96215  Sterimol/B3: 6.00211
  Sterimol/B4: 6.30473  Sterimol/L: 18.4992 
 
 Surface and Volume Properties
  Accessible surface: 675.687  Positive charged surface: 315.202  Negative charged surface: 348.025  Volume: 396
  Hydrophobic surface: 535.594  Hydrophilic surface: 140.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs02342573
NCID-ZINC01717020