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NCID-ZINC01627273

 MMsINC code: MMs02273514
Type: Ionized
Formula: C12H24NO4+
SMILES:   O(C(=O)CCC[NH2+]CCCC(OCC)=O)CC
InChI:   InChI=1/C12H23NO4/c1-3-16-11(14)7-5-9-13-10-6-8-12(15)17-4-2/h13H,3-10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.13163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.327 g/mol  logS: -0.97123  SlogP: 0.2364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138893  Sterimol/B1: 2.30165  Sterimol/B2: 2.37165  Sterimol/B3: 2.43617
  Sterimol/B4: 3.8817  Sterimol/L: 21.8557 
 
 Surface and Volume Properties
  Accessible surface: 573.365  Positive charged surface: 455.368  Negative charged surface: 117.997  Volume: 257.625
  Hydrophobic surface: 411.256  Hydrophilic surface: 162.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02273513
NCID-ZINC01627273