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ACDBLOCKS-ZINC02582689

 MMsINC code: MMs00001105
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1C)CC
InChI:   InChI=1/C13H15NO2/c1-3-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -3.00818  SlogP: 2.66576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752701  Sterimol/B1: 2.63497  Sterimol/B2: 3.60994  Sterimol/B3: 4.12904
  Sterimol/B4: 5.97235  Sterimol/L: 12.1347 
 
 Surface and Volume Properties
  Accessible surface: 443.178  Positive charged surface: 279.32  Negative charged surface: 160.429  Volume: 219.875
  Hydrophobic surface: 301.444  Hydrophilic surface: 141.734
 
 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


MMs00001106
ACDBLOCKS-ZINC02582689