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PUBCHEM-ZINC01854343

 MMsINC code: MMs02827525
Type: Neutral
Formula: C21H30N2O6
SMILES:   o1c2c(cc1)c(OC)c(NC(OC(C)C)=O)c(OCCN1CCCCC1)c2OC
InChI:   InChI=1/C21H30N2O6/c1-14(2)29-21(24)22-16-17(25-3)15-8-12-27-18(15)20(26-4)19(16)28-13-11-23-9-6-5-7-10-23/h8,12,14H,5-7,9-11,13H2,1-4H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.479 g/mol  logS: -4.56672  SlogP: 4.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112525  Sterimol/B1: 2.73112  Sterimol/B2: 3.74167  Sterimol/B3: 4.84066
  Sterimol/B4: 9.50271  Sterimol/L: 15.6367 
 
 Surface and Volume Properties
  Accessible surface: 653.632  Positive charged surface: 505.497  Negative charged surface: 142.918  Volume: 394.125
  Hydrophobic surface: 564.709  Hydrophilic surface: 88.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02827526
PUBCHEM-ZINC01854343