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ENAMINE-ZINC06051704

 MMsINC code: MMs01651559
Type: Ionized
Formula: C20H25N2O4-
SMILES:   O(\N=C\1/CC2CCC/1(C)C2(C)C)CCNC(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C20H26N2O4/c1-19(2)13-8-9-20(19,3)16(12-13)22-26-11-10-21-17(23)14-6-4-5-7-15(14)18(24)25/h4-7,13H,8-12H2,1-3H3,(H,21,23)(H,24,25)/p-1/b22-16-/t13-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=90.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.43 g/mol  logS: -4.48314  SlogP: 1.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857482  Sterimol/B1: 2.90638  Sterimol/B2: 3.55028  Sterimol/B3: 4.23533
  Sterimol/B4: 7.64003  Sterimol/L: 16.3383 
 
 Surface and Volume Properties
  Accessible surface: 607.724  Positive charged surface: 382.352  Negative charged surface: 225.371  Volume: 349.5
  Hydrophobic surface: 449.773  Hydrophilic surface: 157.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01651558
ENAMINE-ZINC06051704