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NCID-ZINC05373200

 MMsINC code: MMs02456670
Type: Neutral
Formula: C14H25NO5
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(CCC1)C(=O)C
InChI:   InChI=1/C14H25NO5/c1-8-13(17)11(15)6-12(19-8)20-10-4-3-5-14(18,7-10)9(2)16/h8,10-13,17-18H,3-7,15H2,1-2H3/t8-,10+,11+,12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.356 g/mol  logS: -1.01528  SlogP: 0.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130346  Sterimol/B1: 2.47469  Sterimol/B2: 3.01464  Sterimol/B3: 5.16584
  Sterimol/B4: 5.37366  Sterimol/L: 15.1057 
 
 Surface and Volume Properties
  Accessible surface: 518.432  Positive charged surface: 371.741  Negative charged surface: 146.691  Volume: 276.25
  Hydrophobic surface: 329.017  Hydrophilic surface: 189.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02456671
NCID-ZINC05373200