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IBS-ZINC02333658

 MMsINC code: MMs01835192
Type: Neutral
Formula: C11H22N2O3
SMILES:   OC(=O)C(NC(=O)NCCCC)CC(C)C
InChI:   InChI=1/C11H22N2O3/c1-4-5-6-12-11(16)13-9(10(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.20685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -2.20379  SlogP: 1.585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0662453  Sterimol/B1: 3.01344  Sterimol/B2: 3.75699  Sterimol/B3: 3.80907
  Sterimol/B4: 6.15385  Sterimol/L: 15.4578 
 
 Surface and Volume Properties
  Accessible surface: 500.127  Positive charged surface: 358.464  Negative charged surface: 141.663  Volume: 238.875
  Hydrophobic surface: 296.454  Hydrophilic surface: 203.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01835193
IBS-ZINC02333658