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PUBCHEM-ZINC02004000

 MMsINC code: MMs02845107
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1CCN(CC1)C(C)(C)C
InChI:   InChI=1/C9H17NO/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.71409  SlogP: 1.4498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248204  Sterimol/B1: 1.969  Sterimol/B2: 3.55802  Sterimol/B3: 3.68877
  Sterimol/B4: 4.73741  Sterimol/L: 10.2459 
 
 Surface and Volume Properties
  Accessible surface: 349.55  Positive charged surface: 243.014  Negative charged surface: 106.536  Volume: 171.25
  Hydrophobic surface: 252.67  Hydrophilic surface: 96.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02845108
PUBCHEM-ZINC02004000