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ACROSORGANICS-ZINC02516788

 MMsINC code: MMs00013851
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)CNC(=O)NCCCC
InChI:   InChI=1/C7H14N2O3/c1-2-3-4-8-7(12)9-5-6(10)11/h2-5H2,1H3,(H,10,11)(H2,8,9,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.64437  SlogP: 0.1703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0227059  Sterimol/B1: 2.37517  Sterimol/B2: 2.37585  Sterimol/B3: 2.89129
  Sterimol/B4: 3.9964  Sterimol/L: 15.3563 
 
 Surface and Volume Properties
  Accessible surface: 402.414  Positive charged surface: 292.216  Negative charged surface: 110.198  Volume: 170.375
  Hydrophobic surface: 200.452  Hydrophilic surface: 201.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00013852
ACROSORGANICS-ZINC02516788