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NCID-ZINC04367019

 MMsINC code: MMs02384407
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)c1ccc(N)cc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H25NO2/c1-11(2)15-9-4-12(3)10-16(15)20-17(19)13-5-7-14(18)8-6-13/h5-8,11-12,15-16H,4,9-10,18H2,1-3H3/t12-,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -4.70606  SlogP: 3.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103885  Sterimol/B1: 2.2775  Sterimol/B2: 3.24776  Sterimol/B3: 4.01622
  Sterimol/B4: 8.93428  Sterimol/L: 15.109 
 
 Surface and Volume Properties
  Accessible surface: 540.491  Positive charged surface: 367.091  Negative charged surface: 173.401  Volume: 291.75
  Hydrophobic surface: 394.952  Hydrophilic surface: 145.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.