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SIAL-ZINC04760796

 MMsINC code: MMs03924770
Type: Neutral
Formula: C9H18N2O3
SMILES:   OC(=O)C(NC(=O)CNC)C(CC)C
InChI:   InChI=1/C9H18N2O3/c1-4-6(2)8(9(13)14)11-7(12)5-10-3/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.77186  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786898  Sterimol/B1: 2.32487  Sterimol/B2: 2.5545  Sterimol/B3: 3.97818
  Sterimol/B4: 5.40676  Sterimol/L: 14.4363 
 
 Surface and Volume Properties
  Accessible surface: 429.141  Positive charged surface: 323.737  Negative charged surface: 105.405  Volume: 203
  Hydrophobic surface: 256.598  Hydrophilic surface: 172.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03924771
SIAL-ZINC04760796