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CHEMBLOCK-ZINC04199697

 MMsINC code: MMs00546674
Type: Neutral
Formula: C21H17NO3
SMILES:   O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(c1ccccc1C)C3=O
InChI:   InChI=1/C21H17NO3/c1-11-6-2-5-9-15(11)22-20(24)18-14-10-16(23)17(19(18)21(22)25)13-8-4-3-7-12(13)14/h2-9,14,17-19H,10H2,1H3/t14-,17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=139.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -3.81503  SlogP: 2.95442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127974  Sterimol/B1: 2.73346  Sterimol/B2: 3.83333  Sterimol/B3: 4.23015
  Sterimol/B4: 6.75222  Sterimol/L: 14.244 
 
 Surface and Volume Properties
  Accessible surface: 541.17  Positive charged surface: 282.286  Negative charged surface: 258.884  Volume: 308.125
  Hydrophobic surface: 437.293  Hydrophilic surface: 103.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.