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PUBCHEM-ZINC02765844

 MMsINC code: MMs02920085
Type: Neutral
Formula: C15H23NO3
SMILES:   O(C)c1cc(OC)ccc1C(NC(=O)CC(C)C)C
InChI:   InChI=1/C15H23NO3/c1-10(2)8-15(17)16-11(3)13-7-6-12(18-4)9-14(13)19-5/h6-7,9-11H,8H2,1-5H3,(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -3.19855  SlogP: 3.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686916  Sterimol/B1: 2.50105  Sterimol/B2: 3.43479  Sterimol/B3: 5.01429
  Sterimol/B4: 7.03879  Sterimol/L: 15.8548 
 
 Surface and Volume Properties
  Accessible surface: 539.881  Positive charged surface: 411.524  Negative charged surface: 128.358  Volume: 278.875
  Hydrophobic surface: 441.495  Hydrophilic surface: 98.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.