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ASINEX-ZINC03995723

 MMsINC code: MMs00295150
Type: Neutral
Formula: C14H21NO4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H21NO4/c1-7-4-5-10(6-8(7)2)15-14-13(18)12(17)11(16)9(3)19-14/h4-6,9,11-18H,1-3H3/t9-,11+,12+,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -2.02098  SlogP: 0.54284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150788  Sterimol/B1: 3.4123  Sterimol/B2: 4.09094  Sterimol/B3: 4.62774
  Sterimol/B4: 5.10573  Sterimol/L: 13.6955 
 
 Surface and Volume Properties
  Accessible surface: 501.042  Positive charged surface: 336.128  Negative charged surface: 164.914  Volume: 260
  Hydrophobic surface: 349.39  Hydrophilic surface: 151.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.