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ENAMINE-ZINC03545871

 MMsINC code: MMs01500759
Type: Neutral
Formula: C16H26N2O4
SMILES:   O(C(=O)c1[nH]c(C)c(C(O)C)c1C)CC(=O)NC(CCC)C
InChI:   InChI=1/C16H26N2O4/c1-6-7-9(2)17-13(20)8-22-16(21)15-10(3)14(12(5)19)11(4)18-15/h9,12,18-19H,6-8H2,1-5H3,(H,17,20)/t9-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -2.47882  SlogP: 2.24194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490822  Sterimol/B1: 2.43741  Sterimol/B2: 3.48375  Sterimol/B3: 5.48966
  Sterimol/B4: 5.76554  Sterimol/L: 18.9325 
 
 Surface and Volume Properties
  Accessible surface: 604.82  Positive charged surface: 412.178  Negative charged surface: 192.641  Volume: 315
  Hydrophobic surface: 400.814  Hydrophilic surface: 204.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.