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CHEMDIV-ZINC02469594

 MMsINC code: MMs00879118
Type: Neutral
Formula: C21H23NO3
SMILES:   O=C1CC(Cc2[nH]c(C(OCC=C)=O)c(c12)C)c1ccc(cc1)CC
InChI:   InChI=1/C21H23NO3/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/h4,6-9,16,22H,1,5,10-12H2,2-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.23614  SlogP: 4.14096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344776  Sterimol/B1: 3.10542  Sterimol/B2: 4.26862  Sterimol/B3: 4.91653
  Sterimol/B4: 6.03806  Sterimol/L: 20.1265 
 
 Surface and Volume Properties
  Accessible surface: 637.118  Positive charged surface: 402.418  Negative charged surface: 234.701  Volume: 340
  Hydrophobic surface: 446.744  Hydrophilic surface: 190.374
 
 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.