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PUBCHEM-ZINC06562363

 MMsINC code: MMs03796326
Type: Neutral
Formula: C18H30N2O6
SMILES:   O1CCNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NCCOCCO
InChI:   InChI=1/C18H30N2O6/c21-10-13-25-11-8-19-16(22)14-15-6-4-2-1-3-5-7-17(23)26-12-9-20-18(15)24/h2,4,15,21H,1,3,5-14H2,(H,19,22)(H,20,24)/b4-2+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=64.3536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.446 g/mol  logS: -1.25321  SlogP: 0.2975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186018  Sterimol/B1: 2.51681  Sterimol/B2: 3.18411  Sterimol/B3: 5.95561
  Sterimol/B4: 7.65159  Sterimol/L: 14.5945 
 
 Surface and Volume Properties
  Accessible surface: 649.938  Positive charged surface: 513.093  Negative charged surface: 136.845  Volume: 361.625
  Hydrophobic surface: 474.389  Hydrophilic surface: 175.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.