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NCID-ZINC05882256

 MMsINC code: MMs02508888
Type: Neutral
Formula: C15H19NO4
SMILES:   O1C2Oc3c(cc(cc3)C)C1(C)C(O)C(NC(=O)C)C2
InChI:   InChI=1/C15H19NO4/c1-8-4-5-12-10(6-8)15(3)14(18)11(16-9(2)17)7-13(19-12)20-15/h4-6,11,13-14,18H,7H2,1-3H3,(H,16,17)/t11-,13+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.71016  SlogP: 1.52612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307297  Sterimol/B1: 2.30647  Sterimol/B2: 2.91864  Sterimol/B3: 5.55303
  Sterimol/B4: 6.75491  Sterimol/L: 12.7512 
 
 Surface and Volume Properties
  Accessible surface: 484.478  Positive charged surface: 319.753  Negative charged surface: 164.726  Volume: 261.375
  Hydrophobic surface: 370.266  Hydrophilic surface: 114.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.