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AURORAFEINCHEMIE-ZINC06727248

 MMsINC code: MMs00479930
Type: Ionized
Formula: C25H20NO3-
SMILES:   O(c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(cc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C25H21NO3/c27-25(28)17-11-9-16(10-12-17)24-21-8-4-7-20(21)22-15-19(13-14-23(22)26-24)29-18-5-2-1-3-6-18/h1-7,9-15,20-21,24,26H,8H2,(H,27,28)/p-1/t20-,21+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -5.63314  SlogP: 4.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14168  Sterimol/B1: 3.824  Sterimol/B2: 4.48977  Sterimol/B3: 5.0169
  Sterimol/B4: 5.59546  Sterimol/L: 18.1702 
 
 Surface and Volume Properties
  Accessible surface: 642.207  Positive charged surface: 368.992  Negative charged surface: 273.216  Volume: 370.375
  Hydrophobic surface: 511.204  Hydrophilic surface: 131.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00479929
AURORAFEINCHEMIE-ZINC06727248