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IBS-ZINC02110348

 MMsINC code: MMs01787366
Type: Ionized
Formula: C19H24NO6+
SMILES:   O1CCC(C(=O)CC2[NH+](CCc3c2c(OC)c2OCOc2c3)C)(C)C1=O
InChI:   InChI=1/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3/p+1/t12-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.402 g/mol  logS: -2.35159  SlogP: 0.54367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.477017  Sterimol/B1: 2.57424  Sterimol/B2: 4.33626  Sterimol/B3: 5.64685
  Sterimol/B4: 8.20489  Sterimol/L: 12.4144 
 
 Surface and Volume Properties
  Accessible surface: 546.158  Positive charged surface: 448.006  Negative charged surface: 98.1516  Volume: 338.375
  Hydrophobic surface: 417.752  Hydrophilic surface: 128.406
 
 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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MMs01787365
IBS-ZINC02110348