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PUBCHEM-ZINC02023063

 MMsINC code: MMs02857117
Type: Neutral
Formula: C7H13NO2
SMILES:   O=C(NC(=O)C)CCCC
InChI:   InChI=1/C7H13NO2/c1-3-4-5-7(10)8-6(2)9/h3-5H2,1-2H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.76143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -1.39735  SlogP: 0.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034222  Sterimol/B1: 2.37528  Sterimol/B2: 2.51241  Sterimol/B3: 2.99684
  Sterimol/B4: 3.16097  Sterimol/L: 13.2333 
 
 Surface and Volume Properties
  Accessible surface: 362.006  Positive charged surface: 255.51  Negative charged surface: 106.496  Volume: 150.75
  Hydrophobic surface: 250.098  Hydrophilic surface: 111.908
 
 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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Ions/Tautomers related molecules: no related molecules available.