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PUBCHEM-ZINC06203476

 MMsINC code: MMs03611039
Type: Ionized
Formula: C11H21N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCCCC)C(C)C
InChI:   InChI=1/C11H22N2O3/c1-4-5-6-7-12-11(16)13-9(8(2)3)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.12403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -2.15079  SlogP: 0.2503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054774  Sterimol/B1: 3.1812  Sterimol/B2: 3.37597  Sterimol/B3: 3.58231
  Sterimol/B4: 4.8904  Sterimol/L: 16.427 
 
 Surface and Volume Properties
  Accessible surface: 502.488  Positive charged surface: 350  Negative charged surface: 152.488  Volume: 239.75
  Hydrophobic surface: 316.231  Hydrophilic surface: 186.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03611038
PUBCHEM-ZINC06203476