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PUBCHEM-ZINC03651215

 MMsINC code: MMs03034092
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)=80.5962 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: 0.0882332  Sterimol/B1: 2.39489  Sterimol/B2: 3.30127  Sterimol/B3: 4.88082
  Sterimol/B4: 5.25252  Sterimol/L: 15.4616 
 
 Surface and Volume Properties
  Accessible surface: 491.299  Positive charged surface: 316.581  Negative charged surface: 174.718  Volume: 258.125
  Hydrophobic surface: 284.044  Hydrophilic surface: 207.255
 
 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


MMs03034093
PUBCHEM-ZINC03651215