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CHEMDIV-ZINC04911340

 MMsINC code: MMs00964787
Type: Neutral
Formula: C21H25NO3
SMILES:   O=C1CC(Cc2[nH]c(C(OCCC)=O)c(c12)C)c1ccc(cc1)CC
InChI:   InChI=1/C21H25NO3/c1-4-10-25-21(24)20-13(3)19-17(22-20)11-16(12-18(19)23)15-8-6-14(5-2)7-9-15/h6-9,16,22H,4-5,10-12H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.26889  SlogP: 4.36496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307434  Sterimol/B1: 2.53575  Sterimol/B2: 3.50747  Sterimol/B3: 3.90553
  Sterimol/B4: 7.87  Sterimol/L: 20.632 
 
 Surface and Volume Properties
  Accessible surface: 646.721  Positive charged surface: 434.891  Negative charged surface: 211.83  Volume: 345.75
  Hydrophobic surface: 496.872  Hydrophilic surface: 149.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.