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PUBCHEM-ZINC03032846

 MMsINC code: MMs02983358
Type: Neutral
Formula: C13H24N2O3
SMILES:   O=C1NC(CCCCCC(O)=O)C(N1)CCCC
InChI:   InChI=1/C13H24N2O3/c1-2-3-7-10-11(15-13(18)14-10)8-5-4-6-9-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.346 g/mol  logS: -2.31088  SlogP: 2.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422551  Sterimol/B1: 2.5171  Sterimol/B2: 3.24027  Sterimol/B3: 3.32734
  Sterimol/B4: 7.92144  Sterimol/L: 17.041 
 
 Surface and Volume Properties
  Accessible surface: 534.135  Positive charged surface: 393.496  Negative charged surface: 140.639  Volume: 260.375
  Hydrophobic surface: 310.441  Hydrophilic surface: 223.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02983359
PUBCHEM-ZINC03032846