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NCID-ZINC04683409

 MMsINC code: MMs02393022
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1NC(C)C(C1)C
InChI:   InChI=1/C7H13NO2/c1-4-3-6(7(9)10)8-5(4)2/h4-6,8H,3H2,1-2H3,(H,9,10)/t4-,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.43468  SlogP: 0.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167196  Sterimol/B1: 2.4112  Sterimol/B2: 2.93441  Sterimol/B3: 3.29038
  Sterimol/B4: 5.64139  Sterimol/L: 10.2761 
 
 Surface and Volume Properties
  Accessible surface: 334.193  Positive charged surface: 233.5  Negative charged surface: 100.693  Volume: 145.625
  Hydrophobic surface: 176.939  Hydrophilic surface: 157.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.