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AURORAFEINCHEMIE-ZINC02110522

 MMsINC code: MMs00450354
Type: Ionized
Formula: C21H30NO5+
SMILES:   O1CCC(CC1(C)C)C(=O)CC1[NH+](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/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.473 g/mol  logS: -2.74048  SlogP: 1.79567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.322573  Sterimol/B1: 3.57952  Sterimol/B2: 6.2618  Sterimol/B3: 6.35337
  Sterimol/B4: 6.3957  Sterimol/L: 12.7919 
 
 Surface and Volume Properties
  Accessible surface: 584.647  Positive charged surface: 486.437  Negative charged surface: 98.2099  Volume: 372.125
  Hydrophobic surface: 470.673  Hydrophilic surface: 113.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00450353
AURORAFEINCHEMIE-ZINC02110522