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ACDBLOCKS-ZINC02582700

 MMsINC code: MMs00001125
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C(C)(C)C)c1
InChI:   InChI=1/C13H15NO2/c1-13(2,3)9-4-5-10-8(6-9)7-11(14-10)12(15)16/h4-7,14H,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -3.81668  SlogP: 3.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640538  Sterimol/B1: 3.38261  Sterimol/B2: 3.62401  Sterimol/B3: 3.62431
  Sterimol/B4: 4.79016  Sterimol/L: 14.004 
 
 Surface and Volume Properties
  Accessible surface: 437.771  Positive charged surface: 256.188  Negative charged surface: 175.887  Volume: 218.25
  Hydrophobic surface: 255.253  Hydrophilic surface: 182.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00001126
ACDBLOCKS-ZINC02582700