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NCID-ZINC01576045

 MMsINC code: MMs02234665
Type: Neutral
Formula: C9H18N2O3
SMILES:   OC(=O)C(NC(=O)CCN)C(CC)C
InChI:   InChI=1/C9H18N2O3/c1-3-6(2)8(9(13)14)11-7(12)4-5-10/h6,8H,3-5,10H2,1-2H3,(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)=21.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.5782  SlogP: -0.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109198  Sterimol/B1: 2.51532  Sterimol/B2: 2.75741  Sterimol/B3: 3.77107
  Sterimol/B4: 7.38298  Sterimol/L: 12.955 
 
 Surface and Volume Properties
  Accessible surface: 429.982  Positive charged surface: 303.184  Negative charged surface: 126.798  Volume: 204
  Hydrophobic surface: 213.257  Hydrophilic surface: 216.725
 
 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: no related molecules available.