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PUBCHEM-ZINC05647964

 MMsINC code: MMs03334705
Type: Neutral
Formula: C14H19NO4
SMILES:   OC1c2c(ccc(O)c2)C(N(C1)C)C(OCCC)=O
InChI:   InChI=1/C14H19NO4/c1-3-6-19-14(18)13-10-5-4-9(16)7-11(10)12(17)8-15(13)2/h4-5,7,12-13,16-17H,3,6,8H2,1-2H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -1.75139  SlogP: 1.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661617  Sterimol/B1: 3.08793  Sterimol/B2: 3.44317  Sterimol/B3: 5.76214
  Sterimol/B4: 5.84195  Sterimol/L: 13.4734 
 
 Surface and Volume Properties
  Accessible surface: 488.761  Positive charged surface: 360.726  Negative charged surface: 128.035  Volume: 255.5
  Hydrophobic surface: 343.946  Hydrophilic surface: 144.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.