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PUBCHEM-ZINC06225825

 MMsINC code: MMs03620848
Type: Neutral
Formula: C18H23NO8
SMILES:   O1C2C(OC3(OC2)CCCCC3)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H23NO8/c20-14-15(21)17(25-12-6-4-11(5-7-12)19(22)23)26-13-10-24-18(27-16(13)14)8-2-1-3-9-18/h4-7,13-17,20-21H,1-3,8-10H2/t13-,14-,15+,16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.381 g/mol  logS: -3.95384  SlogP: 1.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077834  Sterimol/B1: 3.26734  Sterimol/B2: 4.60946  Sterimol/B3: 4.80759
  Sterimol/B4: 6.16421  Sterimol/L: 17.249 
 
 Surface and Volume Properties
  Accessible surface: 603.635  Positive charged surface: 382.774  Negative charged surface: 220.861  Volume: 331.375
  Hydrophobic surface: 419.481  Hydrophilic surface: 184.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.