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NCID-ZINC05663813

 MMsINC code: MMs02484640
Type: Neutral
Formula: C21H21NO6
SMILES:   O1CCN(CC1)CC(O)COc1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C21H21NO6/c23-13(11-22-7-9-27-10-8-22)12-28-17-6-2-4-15-19(17)21(26)18-14(20(15)25)3-1-5-16(18)24/h1-6,13,23-24H,7-12H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.56026  SlogP: 1.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272937  Sterimol/B1: 3.1509  Sterimol/B2: 3.37503  Sterimol/B3: 3.67027
  Sterimol/B4: 8.35714  Sterimol/L: 18.5826 
 
 Surface and Volume Properties
  Accessible surface: 633.372  Positive charged surface: 446.527  Negative charged surface: 186.845  Volume: 350.125
  Hydrophobic surface: 476.041  Hydrophilic surface: 157.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02484641
NCID-ZINC05663813