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AURORAFEINCHEMIE-ZINC02110522

 MMsINC code: MMs00450353
Type: Neutral
Formula: C21H29NO5
SMILES:   O1CCC(CC1(C)C)C(=O)CC1N(CCc2c1c(OC)c1OCOc1c2)C
InChI:   InChI=1/C21H29NO5/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/h9,14-15H,5-8,10-12H2,1-4H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -2.76487  SlogP: 3.21277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242821  Sterimol/B1: 2.66074  Sterimol/B2: 5.704  Sterimol/B3: 7.06107
  Sterimol/B4: 7.21515  Sterimol/L: 13.1863 
 
 Surface and Volume Properties
  Accessible surface: 602.077  Positive charged surface: 488.874  Negative charged surface: 113.202  Volume: 364
  Hydrophobic surface: 496.864  Hydrophilic surface: 105.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00450354
AURORAFEINCHEMIE-ZINC02110522