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NCID-ZINC04097646

 MMsINC code: MMs02382624
Type: Neutral
Formula: C18H21NO6
SMILES:   O1C2C1C13C(N(CC1O)Cc1c3cc3OCOc3c1OC)CC2OC
InChI:   InChI=1/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/t10-,12-,13-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -1.92583  SlogP: 0.6729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208656  Sterimol/B1: 2.18613  Sterimol/B2: 4.0611  Sterimol/B3: 5.52654
  Sterimol/B4: 7.01466  Sterimol/L: 14.1012 
 
 Surface and Volume Properties
  Accessible surface: 532.391  Positive charged surface: 434.767  Negative charged surface: 97.6239  Volume: 306
  Hydrophobic surface: 407.463  Hydrophilic surface: 124.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs02382625
NCID-ZINC04097646