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PUBCHEM-ZINC01280241

 MMsINC code: MMs02792812
Type: Neutral
Formula: C21H31NO5
SMILES:   O1CCC(CC1(C)C)C(O)CC1N(CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C21H31NO5/c1-21(2)11-14(6-8-27-21)16(23)10-15-18-13(5-7-22(15)3)9-17-19(20(18)24-4)26-12-25-17/h9,14-16,23H,5-8,10-12H2,1-4H3/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.481 g/mol  logS: -2.87068  SlogP: 3.00457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226303  Sterimol/B1: 2.31201  Sterimol/B2: 5.54723  Sterimol/B3: 7.09985
  Sterimol/B4: 7.29578  Sterimol/L: 13.3947 
 
 Surface and Volume Properties
  Accessible surface: 607.136  Positive charged surface: 493.764  Negative charged surface: 113.372  Volume: 369.25
  Hydrophobic surface: 494.1  Hydrophilic surface: 113.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02792813
PUBCHEM-ZINC01280241