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CHEMDIV-ZINC02273550

 MMsINC code: MMs00872832
Type: Ionized
Formula: C25H20NO3-
SMILES:   O=C(Nc1ccc(cc1)C)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3
InChI:   InChI=1/C25H21NO3/c1-14-10-12-15(13-11-14)26-24(27)22-20-16-6-2-4-8-18(16)21(23(22)25(28)29)19-9-5-3-7-17(19)20/h2-13,20-23H,1H3,(H,26,27)(H,28,29)/p-1/t20-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -5.4828  SlogP: 3.20682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122653  Sterimol/B1: 4.39425  Sterimol/B2: 4.49247  Sterimol/B3: 4.5395
  Sterimol/B4: 6.3826  Sterimol/L: 16.8096 
 
 Surface and Volume Properties
  Accessible surface: 627.198  Positive charged surface: 347.557  Negative charged surface: 279.641  Volume: 368.625
  Hydrophobic surface: 549.094  Hydrophilic surface: 78.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00872831
CHEMDIV-ZINC02273550