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PUBCHEM-ZINC04690904

 MMsINC code: MMs03157620
Type: Ionized
Formula: C15H20NO3-
SMILES:   O=C(Nc1ccc(cc1)C(C)C)CC(CC(=O)[O-])C
InChI:   InChI=1/C15H21NO3/c1-10(2)12-4-6-13(7-5-12)16-14(17)8-11(3)9-15(18)19/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)(H,18,19)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -3.82845  SlogP: 1.9147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451493  Sterimol/B1: 2.48419  Sterimol/B2: 3.38558  Sterimol/B3: 4.03256
  Sterimol/B4: 4.57408  Sterimol/L: 17.8756 
 
 Surface and Volume Properties
  Accessible surface: 528.387  Positive charged surface: 321.349  Negative charged surface: 207.039  Volume: 270.625
  Hydrophobic surface: 344.875  Hydrophilic surface: 183.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03157619
PUBCHEM-ZINC04690904