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PUBCHEM-ZINC03870894

 MMsINC code: MMs03080021
Type: Neutral
Formula: C11H21NO4
SMILES:   OC(=O)CC(C(N)C)CCCCCC(O)=O
InChI:   InChI=1/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.292 g/mol  logS: -0.87494  SlogP: 1.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774707  Sterimol/B1: 1.98385  Sterimol/B2: 2.55189  Sterimol/B3: 4.77877
  Sterimol/B4: 5.08884  Sterimol/L: 16.3995 
 
 Surface and Volume Properties
  Accessible surface: 474.428  Positive charged surface: 336.647  Negative charged surface: 137.781  Volume: 230
  Hydrophobic surface: 229.593  Hydrophilic surface: 244.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03080022
PUBCHEM-ZINC03870894