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NCID-ZINC01561205

 MMsINC code: MMs02223423
Type: Neutral
Formula: C9H21NO
SMILES:   OC(C(N)CCCCCC)C
InChI:   InChI=1/C9H21NO/c1-3-4-5-6-7-9(10)8(2)11/h8-9,11H,3-7,10H2,1-2H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=14.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -1.99643  SlogP: 1.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536068  Sterimol/B1: 2.73856  Sterimol/B2: 2.98729  Sterimol/B3: 3.03905
  Sterimol/B4: 3.56109  Sterimol/L: 14.7316 
 
 Surface and Volume Properties
  Accessible surface: 414.656  Positive charged surface: 333.737  Negative charged surface: 80.9189  Volume: 188.125
  Hydrophobic surface: 288.984  Hydrophilic surface: 125.672
 
 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


MMs02223424
NCID-ZINC01561205