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NCID-ZINC05742132

 MMsINC code: MMs02493233
Type: Neutral
Formula: C20H22N2O5
SMILES:   O1C2C(OC1(C)C)C(N1C=CC(=O)NC1=O)C=C2COCc1ccccc1
InChI:   InChI=1/C20H22N2O5/c1-20(2)26-17-14(12-25-11-13-6-4-3-5-7-13)10-15(18(17)27-20)22-9-8-16(23)21-19(22)24/h3-10,15,17-18H,11-12H2,1-2H3,(H,21,23,24)/t15-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -4.02635  SlogP: 2.3638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888645  Sterimol/B1: 2.28632  Sterimol/B2: 3.91885  Sterimol/B3: 5.37251
  Sterimol/B4: 8.037  Sterimol/L: 16.3612 
 
 Surface and Volume Properties
  Accessible surface: 634.332  Positive charged surface: 398.124  Negative charged surface: 236.208  Volume: 346.75
  Hydrophobic surface: 443.067  Hydrophilic surface: 191.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.