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VITASM-ZINC04784106

 MMsINC code: MMs03965480
Type: Neutral
Formula: C12H23NO3
SMILES:   OC(=O)CCCC(=O)NC(CCCCC)C
InChI:   InChI=1/C12H23NO3/c1-3-4-5-7-10(2)13-11(14)8-6-9-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.60854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -2.12641  SlogP: 2.3263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437201  Sterimol/B1: 2.49932  Sterimol/B2: 2.96618  Sterimol/B3: 3.20315
  Sterimol/B4: 7.56275  Sterimol/L: 16.9413 
 
 Surface and Volume Properties
  Accessible surface: 517.831  Positive charged surface: 381.752  Negative charged surface: 136.079  Volume: 246.5
  Hydrophobic surface: 339.56  Hydrophilic surface: 178.271
 
 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


MMs03965481
VITASM-ZINC04784106