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NCID-ZINC01563866

 MMsINC code: MMs02225610
Type: Neutral
Formula: C8H17NO2
SMILES:   O(C(C(N(C)C)C)C)C(=O)C
InChI:   InChI=1/C8H17NO2/c1-6(9(4)5)7(2)11-8(3)10/h6-7H,1-5H3/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.55838  SlogP: 0.8881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163523  Sterimol/B1: 2.03894  Sterimol/B2: 3.27397  Sterimol/B3: 3.39809
  Sterimol/B4: 5.70721  Sterimol/L: 11.8623 
 
 Surface and Volume Properties
  Accessible surface: 377.52  Positive charged surface: 283.246  Negative charged surface: 94.2745  Volume: 175.875
  Hydrophobic surface: 302.621  Hydrophilic surface: 74.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02225611
NCID-ZINC01563866