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PUBCHEM-ZINC00484022

 MMsINC code: MMs02691243
Type: Ionized
Formula: C17H20NO3-
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C17H21NO3/c1-11(2)12-7-9-13(10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -3.27908  SlogP: 2.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799024  Sterimol/B1: 2.54405  Sterimol/B2: 3.63813  Sterimol/B3: 4.92229
  Sterimol/B4: 5.39049  Sterimol/L: 15.1755 
 
 Surface and Volume Properties
  Accessible surface: 527.012  Positive charged surface: 332.147  Negative charged surface: 194.866  Volume: 286.375
  Hydrophobic surface: 376.068  Hydrophilic surface: 150.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02691242
PUBCHEM-ZINC00484022