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ENAMINE-ZINC03486003

 MMsINC code: MMs01468375
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C16H23NO4/c1-5-12(4)17-15(18)10-20-16(19)13-6-8-14(9-7-13)21-11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.50017  SlogP: 2.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320258  Sterimol/B1: 2.43475  Sterimol/B2: 2.45683  Sterimol/B3: 4.66073
  Sterimol/B4: 5.18052  Sterimol/L: 19.1743 
 
 Surface and Volume Properties
  Accessible surface: 597.351  Positive charged surface: 396.318  Negative charged surface: 201.033  Volume: 299.5
  Hydrophobic surface: 428.203  Hydrophilic surface: 169.148
 
 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: no related molecules available.