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PEPTECH-ZINC02386867

 MMsINC code: MMs02616466
Type: Neutral
Formula: C17H22N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CC(O)=O
InChI:   InChI=1/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.81859  SlogP: 3.07837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235908  Sterimol/B1: 2.30841  Sterimol/B2: 2.6296  Sterimol/B3: 5.46761
  Sterimol/B4: 8.4798  Sterimol/L: 13.1379 
 
 Surface and Volume Properties
  Accessible surface: 528.932  Positive charged surface: 355.743  Negative charged surface: 170.132  Volume: 309.125
  Hydrophobic surface: 330.123  Hydrophilic surface: 198.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02616467
PEPTECH-ZINC02386867