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NCID-ZINC01685319

 MMsINC code: MMs02318501
Type: Neutral
Formula: C13H15NO3
SMILES:   O(C)c1cc2c(n(C)c(C)c2CC(O)=O)cc1
InChI:   InChI=1/C13H15NO3/c1-8-10(7-13(15)16)11-6-9(17-3)4-5-12(11)14(8)2/h4-6H,7H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -1.96343  SlogP: 2.48159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595084  Sterimol/B1: 2.50798  Sterimol/B2: 3.69158  Sterimol/B3: 4.1457
  Sterimol/B4: 6.40955  Sterimol/L: 12.537 
 
 Surface and Volume Properties
  Accessible surface: 452.565  Positive charged surface: 315.416  Negative charged surface: 133.288  Volume: 227.375
  Hydrophobic surface: 349.449  Hydrophilic surface: 103.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02318502
NCID-ZINC01685319