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PUBCHEM-ZINC05700675

 MMsINC code: MMs03353110
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1c(O)c2CC(NC)CCCc2cc1OC
InChI:   InChI=1/C14H21NO3/c1-15-10-6-4-5-9-7-12(17-2)14(18-3)13(16)11(9)8-10/h7,10,15-16H,4-6,8H2,1-3H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -1.82652  SlogP: 1.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973608  Sterimol/B1: 2.55815  Sterimol/B2: 3.53213  Sterimol/B3: 3.80241
  Sterimol/B4: 6.76553  Sterimol/L: 13.1443 
 
 Surface and Volume Properties
  Accessible surface: 474.158  Positive charged surface: 397.69  Negative charged surface: 76.4677  Volume: 255.5
  Hydrophobic surface: 410.705  Hydrophilic surface: 63.453
 
 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


MMs03353111
PUBCHEM-ZINC05700675