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PUBCHEM-ZINC05792076

 MMsINC code: MMs03387729
Type: Neutral
Formula: C14H19NO3
SMILES:   O(C)c1ccc(cc1)\C=C/C(OCCN(C)C)=O
InChI:   InChI=1/C14H19NO3/c1-15(2)10-11-18-14(16)9-6-12-4-7-13(17-3)8-5-12/h4-9H,10-11H2,1-3H3/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -2.2207  SlogP: 1.8132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686623  Sterimol/B1: 2.01141  Sterimol/B2: 4.18803  Sterimol/B3: 4.72854
  Sterimol/B4: 5.5747  Sterimol/L: 15.2543 
 
 Surface and Volume Properties
  Accessible surface: 523.168  Positive charged surface: 414.138  Negative charged surface: 109.03  Volume: 257.5
  Hydrophobic surface: 490.319  Hydrophilic surface: 32.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03387730
PUBCHEM-ZINC05792076