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PUBCHEM-ZINC03650984

 MMsINC code: MMs03034012
Type: Neutral
Formula: C9H21NO
SMILES:   OC(C(CN(CC)CC)C)C
InChI:   InChI=1/C9H21NO/c1-5-10(6-2)7-8(3)9(4)11/h8-9,11H,5-7H2,1-4H3/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=31.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -0.67106  SlogP: 1.3451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146334  Sterimol/B1: 2.23715  Sterimol/B2: 2.83884  Sterimol/B3: 3.51308
  Sterimol/B4: 5.77198  Sterimol/L: 11.9369 
 
 Surface and Volume Properties
  Accessible surface: 389.129  Positive charged surface: 295.662  Negative charged surface: 93.4671  Volume: 188.625
  Hydrophobic surface: 267.251  Hydrophilic surface: 121.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03034013
PUBCHEM-ZINC03650984