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PUBCHEM-ZINC06703558

 MMsINC code: MMs03843449
Type: Neutral
Formula: C13H21NO3
SMILES:   O(C)c1cc(OC)ccc1CNC(CC)CO
InChI:   InChI=1/C13H21NO3/c1-4-11(9-15)14-8-10-5-6-12(16-2)7-13(10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.315 g/mol  logS: -1.55258  SlogP: 1.8307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824192  Sterimol/B1: 2.37813  Sterimol/B2: 4.28473  Sterimol/B3: 5.05941
  Sterimol/B4: 5.14956  Sterimol/L: 15.1577 
 
 Surface and Volume Properties
  Accessible surface: 502.398  Positive charged surface: 409.548  Negative charged surface: 92.8506  Volume: 249.75
  Hydrophobic surface: 408.76  Hydrophilic surface: 93.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03843450
PUBCHEM-ZINC06703558