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ENAMINE-ZINC03451958

 MMsINC code: MMs01451279
Type: Neutral
Formula: C15H20N2O4
SMILES:   O(C(=O)c1cccc(C)c1C)CC(=O)NC(=O)NCCC
InChI:   InChI=1/C15H20N2O4/c1-4-8-16-15(20)17-13(18)9-21-14(19)12-7-5-6-10(2)11(12)3/h5-7H,4,8-9H2,1-3H3,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -3.64453  SlogP: 1.69604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00806733  Sterimol/B1: 2.5757  Sterimol/B2: 2.59399  Sterimol/B3: 4.22251
  Sterimol/B4: 4.58234  Sterimol/L: 20.4414 
 
 Surface and Volume Properties
  Accessible surface: 574.479  Positive charged surface: 388.842  Negative charged surface: 185.636  Volume: 284.125
  Hydrophobic surface: 417.018  Hydrophilic surface: 157.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.