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CHEMBLOCK-ZINC04753662

 MMsINC code: MMs00577271
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1CC(N(CC1C)CC)C
InChI:   InChI=1/C9H17NO/c1-4-10-6-7(2)9(11)5-8(10)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=19.9273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.58865  SlogP: 1.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258461  Sterimol/B1: 2.44395  Sterimol/B2: 2.89714  Sterimol/B3: 3.65351
  Sterimol/B4: 6.37111  Sterimol/L: 9.94995 
 
 Surface and Volume Properties
  Accessible surface: 354.292  Positive charged surface: 252.113  Negative charged surface: 102.179  Volume: 173.375
  Hydrophobic surface: 255.103  Hydrophilic surface: 99.189
 
 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


MMs00577272
CHEMBLOCK-ZINC04753662