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CHEMBLOCK-ZINC04126358

 MMsINC code: MMs00542887
Type: Ionized
Formula: C16H24NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H25NO3/c1-9(2)13(14(18)19)17-15(20)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-13H,3-8H2,1-2H3,(H,17,20)(H,18,19)/p-1/t10-,11+,12-,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -4.14802  SlogP: 1.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13458  Sterimol/B1: 3.71509  Sterimol/B2: 3.85335  Sterimol/B3: 4.02029
  Sterimol/B4: 4.70958  Sterimol/L: 13.5136 
 
 Surface and Volume Properties
  Accessible surface: 485.452  Positive charged surface: 340.166  Negative charged surface: 145.285  Volume: 278.25
  Hydrophobic surface: 357.366  Hydrophilic surface: 128.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00542886
CHEMBLOCK-ZINC04126358