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IBS-ZINC04763637

 MMsINC code: MMs01891993
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+/m1/s1

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Potential Energy
Epot(MMFF94)=20.6433 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: 0.146688  Sterimol/B1: 2.63597  Sterimol/B2: 2.94962  Sterimol/B3: 3.07601
  Sterimol/B4: 7.61924  Sterimol/L: 9.69094 
 
 Surface and Volume Properties
  Accessible surface: 381.318  Positive charged surface: 235.929  Negative charged surface: 145.389  Volume: 181.5
  Hydrophobic surface: 283.812  Hydrophilic surface: 97.506
 
 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


MMs01891994
IBS-ZINC04763637