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NCID-ZINC01717022

 MMsINC code: MMs02342577
Type: Ionized
Formula: C27H16NO5-
SMILES:   O1c2c(cc(NC(=O)c3ccccc3-c3ccccc3C(=O)[O-])cc2)-c2c(cccc2)C1=
O
InChI:   InChI=1/C27H17NO5/c29-25(20-10-4-1-7-17(20)18-8-2-5-11-21(18)26(30)31)28-16-13-14-24-23(15-16)19-9-3-6-12-22(19)27(32)33-24/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)=104.126 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: 0.145569  Sterimol/B1: 3.57359  Sterimol/B2: 4.05147  Sterimol/B3: 5.57578
  Sterimol/B4: 7.39841  Sterimol/L: 16.878 
 
 Surface and Volume Properties
  Accessible surface: 666.248  Positive charged surface: 314.238  Negative charged surface: 340.412  Volume: 398.25
  Hydrophobic surface: 528.562  Hydrophilic surface: 137.686
 
 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:


MMs02342576
NCID-ZINC01717022