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NANOSIN-ZINC03898910

 MMsINC code: MMs02203579
Type: Neutral
Formula: C12H23NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCCC
InChI:   InChI=1/C12H23NO6/c1-3-4-5-18-12-9(13-7(2)15)11(17)10(16)8(6-14)19-12/h8-12,14,16-17H,3-6H2,1-2H3,(H,13,15)/t8-,9-,10+,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.317 g/mol  logS: -0.5219  SlogP: -1.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143178  Sterimol/B1: 3.15896  Sterimol/B2: 4.26402  Sterimol/B3: 5.51696
  Sterimol/B4: 6.87347  Sterimol/L: 12.8828 
 
 Surface and Volume Properties
  Accessible surface: 528.465  Positive charged surface: 392.907  Negative charged surface: 135.558  Volume: 263
  Hydrophobic surface: 325.684  Hydrophilic surface: 202.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.