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IFLAB-ZINC02701418

 MMsINC code: MMs01996205
Type: Neutral
Formula: C18H35NO2
SMILES:   O(CC(O)CNC1CCCC1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H35NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h13-20H,4-12H2,1-3H3/t14-,16+,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=62.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.483 g/mol  logS: -3.47207  SlogP: 3.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487485  Sterimol/B1: 2.15581  Sterimol/B2: 3.0764  Sterimol/B3: 3.63045
  Sterimol/B4: 9.03914  Sterimol/L: 17.1557 
 
 Surface and Volume Properties
  Accessible surface: 605.212  Positive charged surface: 479.351  Negative charged surface: 125.861  Volume: 333
  Hydrophobic surface: 501.595  Hydrophilic surface: 103.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01996206
IFLAB-ZINC02701418