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MAYBRIDGE-ZINC00136492

 MMsINC code: MMs02138400
Type: Neutral
Formula: C12H19NO5
SMILES:   O(C(=O)C1CC(CCC1NC(=O)C)C(OC)=O)C
InChI:   InChI=1/C12H19NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h8-10H,4-6H2,1-3H3,(H,13,14)/t8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -0.85392  SlogP: 0.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168959  Sterimol/B1: 2.89653  Sterimol/B2: 4.19579  Sterimol/B3: 4.73772
  Sterimol/B4: 7.22789  Sterimol/L: 12.4618 
 
 Surface and Volume Properties
  Accessible surface: 485.15  Positive charged surface: 369.514  Negative charged surface: 115.636  Volume: 240.5
  Hydrophobic surface: 384.035  Hydrophilic surface: 101.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.