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PUBCHEM-ZINC03651216

 MMsINC code: MMs03034094
Type: Neutral
Formula: C14H19NO4
SMILES:   Oc1ccc(cc1CC=C(C)C)C(O)C(N)C(O)=O
InChI:   InChI=1/C14H19NO4/c1-8(2)3-4-9-7-10(5-6-11(9)16)13(17)12(15)14(18)19/h3,5-7,12-13,16-17H,4,15H2,1-2H3,(H,18,19)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.30011  SlogP: 1.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964358  Sterimol/B1: 2.79168  Sterimol/B2: 4.22837  Sterimol/B3: 4.39696
  Sterimol/B4: 4.72974  Sterimol/L: 14.7474 
 
 Surface and Volume Properties
  Accessible surface: 491.6  Positive charged surface: 313.116  Negative charged surface: 178.483  Volume: 257.75
  Hydrophobic surface: 287.991  Hydrophilic surface: 203.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03034095
PUBCHEM-ZINC03651216