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NCID-ZINC01610639

 MMsINC code: MMs02261482
Type: Ionized
Formula: C13H15O3-
SMILES:   O=C(C)c1c(C)c(CC(=O)[O-])c(cc1C)C
InChI:   InChI=1/C13H16O3/c1-7-5-8(2)13(10(4)14)9(3)11(7)6-12(15)16/h5H,6H2,1-4H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.26 g/mol  logS: -3.41023  SlogP: 1.10683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110618  Sterimol/B1: 2.68029  Sterimol/B2: 3.01253  Sterimol/B3: 4.02452
  Sterimol/B4: 6.14643  Sterimol/L: 11.8588 
 
 Surface and Volume Properties
  Accessible surface: 420.551  Positive charged surface: 222.553  Negative charged surface: 197.998  Volume: 220.375
  Hydrophobic surface: 314.246  Hydrophilic surface: 106.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02261481
NCID-ZINC01610639