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ACDBLOCKS-ZINC02510913

 MMsINC code: MMs00000524
Type: Ionized
Formula: C10H14NO3-
SMILES:   o1nc(CC)c(CCC(=O)[O-])c1CC
InChI:   InChI=1/C10H15NO3/c1-3-8-7(5-6-10(12)13)9(4-2)14-11-8/h3-6H2,1-2H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.06358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.226 g/mol  logS: -1.23479  SlogP: 0.48181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147411  Sterimol/B1: 2.58351  Sterimol/B2: 3.44436  Sterimol/B3: 3.52506
  Sterimol/B4: 6.96226  Sterimol/L: 11.8181 
 
 Surface and Volume Properties
  Accessible surface: 411.114  Positive charged surface: 245.698  Negative charged surface: 165.416  Volume: 195.375
  Hydrophobic surface: 246.268  Hydrophilic surface: 164.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00000523
ACDBLOCKS-ZINC02510913