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ACROSORGANICS-ZINC02149699

 MMsINC code: MMs00012964
Type: Neutral
Formula: C11H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.292 g/mol  logS: -2.37682  SlogP: 2.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117354  Sterimol/B1: 1.969  Sterimol/B2: 2.86806  Sterimol/B3: 4.81774
  Sterimol/B4: 6.80924  Sterimol/L: 13.1426 
 
 Surface and Volume Properties
  Accessible surface: 476.473  Positive charged surface: 324.237  Negative charged surface: 152.236  Volume: 233.875
  Hydrophobic surface: 266.706  Hydrophilic surface: 209.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00012965
ACROSORGANICS-ZINC02149699