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IBS-ZINC04763641

 MMsINC code: MMs01891995
Type: Neutral
Formula: C10H15NO
SMILES:   O=C1CC(N(CC1C)CC#C)C
InChI:   InChI=1/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=21.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.18009  SlogP: 0.919008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254981  Sterimol/B1: 2.2292  Sterimol/B2: 2.59683  Sterimol/B3: 3.96352
  Sterimol/B4: 6.93675  Sterimol/L: 10.7975 
 
 Surface and Volume Properties
  Accessible surface: 373.622  Positive charged surface: 229.218  Negative charged surface: 144.404  Volume: 181.875
  Hydrophobic surface: 276.007  Hydrophilic surface: 97.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01891996
IBS-ZINC04763641