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MAYBRIDGE-ZINC00151554

 MMsINC code: MMs02141843
Type: Neutral
Formula: C18H21NO4
SMILES:   O(CC(O)CNC(=O)c1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H21NO4/c1-13-3-5-14(6-4-13)18(21)19-11-15(20)12-23-17-9-7-16(22-2)8-10-17/h3-10,15,20H,11-12H2,1-2H3,(H,19,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -3.69749  SlogP: 2.17332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106197  Sterimol/B1: 2.28296  Sterimol/B2: 3.70071  Sterimol/B3: 3.88573
  Sterimol/B4: 4.78682  Sterimol/L: 21.5691 
 
 Surface and Volume Properties
  Accessible surface: 612.166  Positive charged surface: 397.256  Negative charged surface: 214.91  Volume: 310.75
  Hydrophobic surface: 512.901  Hydrophilic surface: 99.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.