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NCID-ZINC05373193

 MMsINC code: MMs02456666
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)=69.2169 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: 0.135409  Sterimol/B1: 2.11431  Sterimol/B2: 4.03058  Sterimol/B3: 4.7724
  Sterimol/B4: 5.80448  Sterimol/L: 15.1252 
 
 Surface and Volume Properties
  Accessible surface: 518.764  Positive charged surface: 374.564  Negative charged surface: 144.2  Volume: 275.125
  Hydrophobic surface: 332.515  Hydrophilic surface: 186.249
 
 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


MMs02456667
NCID-ZINC05373193