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PUBCHEM-ZINC03651215

 MMsINC code: MMs03034093
Type: Ionized
Formula: C14H18NO4-
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)/p-1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -2.56056  SlogP: 0.10697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938514  Sterimol/B1: 2.45864  Sterimol/B2: 3.22728  Sterimol/B3: 4.84947
  Sterimol/B4: 5.24215  Sterimol/L: 15.0754 
 
 Surface and Volume Properties
  Accessible surface: 496.702  Positive charged surface: 294.537  Negative charged surface: 202.165  Volume: 257.25
  Hydrophobic surface: 307.247  Hydrophilic surface: 189.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03034092
PUBCHEM-ZINC03651215