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NCID-ZINC01688588

 MMsINC code: MMs02321200
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(CO)C1N(CCCC1)C
InChI:   InChI=1/C8H17NO2/c1-9-5-3-2-4-7(9)8(11)6-10/h7-8,10-11H,2-6H2,1H3/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: 0.1625  SlogP: -0.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242576  Sterimol/B1: 2.29186  Sterimol/B2: 2.96605  Sterimol/B3: 3.55907
  Sterimol/B4: 6.11538  Sterimol/L: 10.3416 
 
 Surface and Volume Properties
  Accessible surface: 349.664  Positive charged surface: 288.409  Negative charged surface: 61.2554  Volume: 165.75
  Hydrophobic surface: 257.542  Hydrophilic surface: 92.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02321201
NCID-ZINC01688588