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PHARMEK-ZINC01785046

 MMsINC code: MMs02621976
Type: Neutral
Formula: C13H29NO2
SMILES:   O(CC(O)CN(CC)CC)CCCCCC
InChI:   InChI=1/C13H29NO2/c1-4-7-8-9-10-16-12-13(15)11-14(5-2)6-3/h13,15H,4-12H2,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.38 g/mol  logS: -2.15759  SlogP: 2.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346311  Sterimol/B1: 2.45719  Sterimol/B2: 3.43402  Sterimol/B3: 3.52756
  Sterimol/B4: 4.23874  Sterimol/L: 19.1224 
 
 Surface and Volume Properties
  Accessible surface: 555.379  Positive charged surface: 452.563  Negative charged surface: 102.816  Volume: 268.25
  Hydrophobic surface: 455.228  Hydrophilic surface: 100.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02621977
PHARMEK-ZINC01785046