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ASINEX-ZINC00849891

MMsINC code: MMs00191863

Type: Neutral
Formula: C25H17NO4
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(O)=O)c1ccccc1
InChI:   InChI=1/C25H17NO4/c27-22-20-19-15-10-4-6-12-17(15)25(24(29)30,18-13-7-5-11-16(18)19)21(20)23(28)26(22)14-8-2-1-3-9-14/h1-13,19-21H,(H,29,30)/t19-,20-,21-,25-/m1/s1

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Potential Energy
Epot(MMFF94)=203.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.414 g/mol  logS: -5.05315  SlogP: 3.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259901  Sterimol/B1: 4.37486  Sterimol/B2: 4.4323  Sterimol/B3: 5.70054
  Sterimol/B4: 5.92483  Sterimol/L: 15.5704 
 
 Surface and Volume Properties
  Accessible surface: 592.779  Positive charged surface: 306.995  Negative charged surface: 285.784  Volume: 353.75
  Hydrophobic surface: 482.031  Hydrophilic surface: 110.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00191864
ASINEX-ZINC00849891