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BACHEM-ZINC04899607

 MMsINC code: MMs00485093
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(=O)C(NC(=O)CN)CCCC)C
InChI:   InChI=1/C9H18N2O3/c1-3-4-5-7(9(13)14-2)11-8(12)6-10/h7H,3-6,10H2,1-2H3,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.42206  SlogP: -0.2069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877625  Sterimol/B1: 2.85431  Sterimol/B2: 3.09715  Sterimol/B3: 4.32821
  Sterimol/B4: 7.50356  Sterimol/L: 12.2259 
 
 Surface and Volume Properties
  Accessible surface: 453.855  Positive charged surface: 356.275  Negative charged surface: 97.5796  Volume: 207.125
  Hydrophobic surface: 294.657  Hydrophilic surface: 159.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00485094
BACHEM-ZINC04899607