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PUBCHEM-ZINC02035713

 MMsINC code: MMs02861143
Type: Neutral
Formula: C15H23NO4
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C15H23NO4/c1-10(2)16-8-13(18)9-20-14-6-5-12(11(3)17)7-15(14)19-4/h5-7,10,13,16,18H,8-9H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.01673  SlogP: 1.6355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312771  Sterimol/B1: 2.22667  Sterimol/B2: 3.60649  Sterimol/B3: 4.46689
  Sterimol/B4: 7.02052  Sterimol/L: 17.3749 
 
 Surface and Volume Properties
  Accessible surface: 574.657  Positive charged surface: 406.595  Negative charged surface: 168.062  Volume: 286.25
  Hydrophobic surface: 426.794  Hydrophilic surface: 147.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02861144
PUBCHEM-ZINC02035713