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SIAL-ZINC04760797

 MMsINC code: MMs03924772
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0659 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: 0.101712  Sterimol/B1: 2.51537  Sterimol/B2: 2.8061  Sterimol/B3: 3.73445
  Sterimol/B4: 7.41113  Sterimol/L: 13.1448 
 
 Surface and Volume Properties
  Accessible surface: 434.068  Positive charged surface: 317.88  Negative charged surface: 116.188  Volume: 205.5
  Hydrophobic surface: 257.267  Hydrophilic surface: 176.801
 
 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


MMs03924773
SIAL-ZINC04760797