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NCID-ZINC05133945

 MMsINC code: MMs02444479
Type: Neutral
Formula: C10H19NO
SMILES:   OC1CC2C(CC1N)CCCC2
InChI:   InChI=1/C10H19NO/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h7-10,12H,1-6,11H2/t7-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.99412  SlogP: 1.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312528  Sterimol/B1: 2.70525  Sterimol/B2: 2.89782  Sterimol/B3: 4.13759
  Sterimol/B4: 4.94689  Sterimol/L: 9.88729 
 
 Surface and Volume Properties
  Accessible surface: 355.688  Positive charged surface: 300.455  Negative charged surface: 55.2328  Volume: 180.125
  Hydrophobic surface: 268.231  Hydrophilic surface: 87.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02444480
NCID-ZINC05133945