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CHEMBRIDGE-ZINC04988569

 MMsINC code: MMs00820753
Type: Neutral
Formula: C13H19NO3
SMILES:   O(C)c1cc(O)c(cc1)CN1CCC(O)CC1
InChI:   InChI=1/C13H19NO3/c1-17-12-3-2-10(13(16)8-12)9-14-6-4-11(15)5-7-14/h2-3,8,11,15-16H,4-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.2946  SlogP: 1.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998105  Sterimol/B1: 2.89751  Sterimol/B2: 3.22614  Sterimol/B3: 3.78468
  Sterimol/B4: 5.86786  Sterimol/L: 14.3306 
 
 Surface and Volume Properties
  Accessible surface: 469.006  Positive charged surface: 367.322  Negative charged surface: 101.685  Volume: 237.75
  Hydrophobic surface: 362.886  Hydrophilic surface: 106.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00820754
CHEMBRIDGE-ZINC04988569