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SIAL-ZINC02163760

 MMsINC code: MMs03913937
Type: Neutral
Formula: C5H13NO2
SMILES:   OCCCNCCO
InChI:   InChI=1/C5H13NO2/c7-4-1-2-6-3-5-8/h6-8H,1-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.84583  SlogP: -1.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659978  Sterimol/B1: 2.30221  Sterimol/B2: 2.53509  Sterimol/B3: 2.72457
  Sterimol/B4: 3.57078  Sterimol/L: 11.7696 
 
 Surface and Volume Properties
  Accessible surface: 333.277  Positive charged surface: 284.25  Negative charged surface: 49.0268  Volume: 129.625
  Hydrophobic surface: 210.517  Hydrophilic surface: 122.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03913938
SIAL-ZINC02163760