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NCID-ZINC05392876

 MMsINC code: MMs02458519
Type: Neutral
Formula: C15H19NO2
SMILES:   OC1c2c(cccc2N)C(O)C2=C1CCCC2C
InChI:   InChI=1/C15H19NO2/c1-8-4-2-5-9-12(8)14(17)10-6-3-7-11(16)13(10)15(9)18/h3,6-8,14-15,17-18H,2,4-5,16H2,1H3/t8-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.77998  SlogP: 2.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12752  Sterimol/B1: 2.40123  Sterimol/B2: 2.52878  Sterimol/B3: 4.50154
  Sterimol/B4: 6.5242  Sterimol/L: 12.221 
 
 Surface and Volume Properties
  Accessible surface: 448.537  Positive charged surface: 314.26  Negative charged surface: 134.277  Volume: 242.625
  Hydrophobic surface: 302.962  Hydrophilic surface: 145.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.