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KEYORGANICS-ZINC04091457

 MMsINC code: MMs02122295
Type: Ionized
Formula: C24H18NO3-
SMILES:   O(c1c(nc2c(cccc2)c1C(=O)[O-])-c1ccccc1)c1cccc(C)c1C
InChI:   InChI=1/C24H19NO3/c1-15-9-8-14-20(16(15)2)28-23-21(24(26)27)18-12-6-7-13-19(18)25-22(23)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.412 g/mol  logS: -7.01555  SlogP: 4.67444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16439  Sterimol/B1: 3.88779  Sterimol/B2: 4.27753  Sterimol/B3: 4.63817
  Sterimol/B4: 7.03864  Sterimol/L: 15.24 
 
 Surface and Volume Properties
  Accessible surface: 597.094  Positive charged surface: 317.685  Negative charged surface: 273.751  Volume: 358.875
  Hydrophobic surface: 510.652  Hydrophilic surface: 86.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02122294
KEYORGANICS-ZINC04091457