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ACROSORGANICS-ZINC00388750

 MMsINC code: MMs00007126
Type: Tautomer
Formula: C6H13NO
SMILES:   OCCN1CCCC1
InChI:   InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: 0.16173  SlogP: 0.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173276  Sterimol/B1: 2.28566  Sterimol/B2: 2.99545  Sterimol/B3: 3.0908
  Sterimol/B4: 4.56608  Sterimol/L: 9.429 
 
 Surface and Volume Properties
  Accessible surface: 309.769  Positive charged surface: 267.147  Negative charged surface: 42.6221  Volume: 126.375
  Hydrophobic surface: 254.448  Hydrophilic surface: 55.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00007125
ACROSORGANICS-ZINC00388750