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NCID-ZINC04532661

 MMsINC code: MMs02390073
Type: Neutral
Formula: C14H19NO6
SMILES:   O1C(CO)C(O)C(O)C(\N=C/c2ccc(OC)cc2)C1O
InChI:   InChI=1/C14H19NO6/c1-20-9-4-2-8(3-5-9)6-15-11-13(18)12(17)10(7-16)21-14(11)19/h2-6,10-14,16-19H,7H2,1H3/b15-6-/t10-,11+,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.307 g/mol  logS: -0.89819  SlogP: -1.086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779955  Sterimol/B1: 3.55934  Sterimol/B2: 3.77098  Sterimol/B3: 4.00226
  Sterimol/B4: 4.59579  Sterimol/L: 16.7529 
 
 Surface and Volume Properties
  Accessible surface: 518.753  Positive charged surface: 389.409  Negative charged surface: 129.344  Volume: 267.125
  Hydrophobic surface: 307.037  Hydrophilic surface: 211.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.