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PUBCHEM-ZINC02546127

 MMsINC code: MMs02898634
Type: Neutral
Formula: C13H17NO3
SMILES:   O(C)c1ccc(cc1)C1CNCC1C(OC)=O
InChI:   InChI=1/C13H17NO3/c1-16-10-5-3-9(4-6-10)11-7-14-8-12(11)13(15)17-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.42528  SlogP: 1.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224268  Sterimol/B1: 2.40987  Sterimol/B2: 3.40326  Sterimol/B3: 5.23933
  Sterimol/B4: 6.03616  Sterimol/L: 12.6217 
 
 Surface and Volume Properties
  Accessible surface: 436.559  Positive charged surface: 356.564  Negative charged surface: 79.995  Volume: 231.625
  Hydrophobic surface: 364.56  Hydrophilic surface: 71.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02898635
PUBCHEM-ZINC02546127