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KEYORGANICS-ZINC04105008

 MMsINC code: MMs02122762
Type: Ionized
Formula: C15H18NO3-
SMILES:   O=C(Nc1cc(C)c(cc1)C(C)C)C1CC1C(=O)[O-]
InChI:   InChI=1/C15H19NO3/c1-8(2)11-5-4-10(6-9(11)3)16-14(17)12-7-13(12)15(18)19/h4-6,8,12-13H,7H2,1-3H3,(H,16,17)(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)=23.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -3.68511  SlogP: 1.44292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606782  Sterimol/B1: 2.27924  Sterimol/B2: 3.39114  Sterimol/B3: 3.89057
  Sterimol/B4: 6.63921  Sterimol/L: 14.6379 
 
 Surface and Volume Properties
  Accessible surface: 498.187  Positive charged surface: 294.73  Negative charged surface: 203.457  Volume: 258.625
  Hydrophobic surface: 336.655  Hydrophilic surface: 161.532
 
 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:


MMs02122761
KEYORGANICS-ZINC04105008