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NCID-ZINC05641115

 MMsINC code: MMs02482099
Type: Neutral
Formula: C10H19NO
SMILES:   OC(\C=C/C)CC1NCCCC1
InChI:   InChI=1/C10H19NO/c1-2-5-10(12)8-9-6-3-4-7-11-9/h2,5,9-12H,3-4,6-8H2,1H3/b5-2-/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=12.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -0.93749  SlogP: 1.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112423  Sterimol/B1: 2.49985  Sterimol/B2: 2.98051  Sterimol/B3: 3.83866
  Sterimol/B4: 5.16822  Sterimol/L: 12.0362 
 
 Surface and Volume Properties
  Accessible surface: 401.11  Positive charged surface: 303.096  Negative charged surface: 98.0135  Volume: 189.875
  Hydrophobic surface: 318.072  Hydrophilic surface: 83.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02482100
NCID-ZINC05641115