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NCID-ZINC01706731

 MMsINC code: MMs02335159
Type: Neutral
Formula: C7H15NO
SMILES:   OC(C)C1CCCNC1
InChI:   InChI=1/C7H15NO/c1-6(9)7-3-2-4-8-5-7/h6-9H,2-5H2,1H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.11086  SlogP: 0.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147179  Sterimol/B1: 2.73745  Sterimol/B2: 2.8241  Sterimol/B3: 3.05107
  Sterimol/B4: 4.34893  Sterimol/L: 10.1195 
 
 Surface and Volume Properties
  Accessible surface: 320.073  Positive charged surface: 261.237  Negative charged surface: 58.836  Volume: 142.75
  Hydrophobic surface: 227.706  Hydrophilic surface: 92.367
 
 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


MMs02335160
NCID-ZINC01706731