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NCID-ZINC01685678

 MMsINC code: MMs02318830
Type: Neutral
Formula: C12H17NO2
SMILES:   OC1Cc2c(cccc2)C1NCC(O)C
InChI:   InChI=1/C12H17NO2/c1-8(14)7-13-12-10-5-3-2-4-9(10)6-11(12)15/h2-5,8,11-15H,6-7H2,1H3/t8-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.23138  SlogP: 0.71057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138537  Sterimol/B1: 2.9497  Sterimol/B2: 3.83586  Sterimol/B3: 4.6452
  Sterimol/B4: 5.08661  Sterimol/L: 12.2274 
 
 Surface and Volume Properties
  Accessible surface: 435.703  Positive charged surface: 301.615  Negative charged surface: 134.088  Volume: 213.875
  Hydrophobic surface: 307.903  Hydrophilic surface: 127.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02318831
NCID-ZINC01685678