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CHEMBLOCK-ZINC00971103

 MMsINC code: MMs00509833
Type: Neutral
Formula: C25H17NO4
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C25H17NO4/c27-23-21-19-15-8-1-2-9-16(15)20(18-11-4-3-10-17(18)19)22(21)24(28)26(23)14-7-5-6-13(12-14)25(29)30/h1-12,19-22H,(H,29,30)/t19-,20+,21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=162.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.414 g/mol  logS: -5.15215  SlogP: 3.7814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177812  Sterimol/B1: 2.63066  Sterimol/B2: 3.60225  Sterimol/B3: 5.24306
  Sterimol/B4: 8.70474  Sterimol/L: 15.9774 
 
 Surface and Volume Properties
  Accessible surface: 618.556  Positive charged surface: 326.593  Negative charged surface: 291.963  Volume: 355.875
  Hydrophobic surface: 459.613  Hydrophilic surface: 158.943
 
 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


MMs00509834
CHEMBLOCK-ZINC00971103