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NCID-ZINC02045364

 MMsINC code: MMs02379678
Type: Neutral
Formula: C9H19NO
SMILES:   O1CCCCC1CNC(C)C
InChI:   InChI=1/C9H19NO/c1-8(2)10-7-9-5-3-4-6-11-9/h8-10H,3-7H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=16.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.90869  SlogP: 1.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123148  Sterimol/B1: 2.46152  Sterimol/B2: 3.81096  Sterimol/B3: 3.94569
  Sterimol/B4: 4.60764  Sterimol/L: 12.3716 
 
 Surface and Volume Properties
  Accessible surface: 393.621  Positive charged surface: 318.317  Negative charged surface: 75.3042  Volume: 182.625
  Hydrophobic surface: 329.572  Hydrophilic surface: 64.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02379679
NCID-ZINC02045364