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NCID-ZINC05023028

 MMsINC code: MMs02429155
Type: Neutral
Formula: C15H21NO5
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(NC)C(O)C1OC
InChI:   InChI=1/C15H21NO5/c1-16-11-12(17)15(18-2)20-10-8-19-14(21-13(10)11)9-6-4-3-5-7-9/h3-7,10-17H,8H2,1-2H3/t10-,11+,12+,13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.335 g/mol  logS: -1.55254  SlogP: 0.5163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207959  Sterimol/B1: 2.36528  Sterimol/B2: 3.26931  Sterimol/B3: 5.67968
  Sterimol/B4: 6.80573  Sterimol/L: 12.9789 
 
 Surface and Volume Properties
  Accessible surface: 504.436  Positive charged surface: 393.036  Negative charged surface: 111.4  Volume: 277.375
  Hydrophobic surface: 415.818  Hydrophilic surface: 88.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02429156
NCID-ZINC05023028