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PUBCHEM-ZINC02003398

 MMsINC code: MMs02844878
Type: Ionized
Formula: C24H17NO4-2
SMILES:   O=C([O-])c1n(c2c(cccc2)c1Cc1ccc(cc1)-c1ccc(cc1)C(=O)[O-])C
InChI:   InChI=1/C24H19NO4/c1-25-21-5-3-2-4-19(21)20(22(25)24(28)29)14-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23(26)27/h2-13H,14H2,1H3,(H,26,27)(H,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.403 g/mol  logS: -6.41072  SlogP: 2.52227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103352  Sterimol/B1: 2.30148  Sterimol/B2: 3.91381  Sterimol/B3: 6.39843
  Sterimol/B4: 6.86774  Sterimol/L: 17.523 
 
 Surface and Volume Properties
  Accessible surface: 631.769  Positive charged surface: 311.892  Negative charged surface: 310.157  Volume: 363.875
  Hydrophobic surface: 474.027  Hydrophilic surface: 157.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02844877
PUBCHEM-ZINC02003398