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NCID-ZINC01726303

 MMsINC code: MMs02350007
Type: Ionized
Formula: C21H26NO5+
SMILES:   O(C)c1c(OC)c2CC[NH2+]C3Cc4cc(OC)c(OC)cc4-c(c23)c1OC
InChI:   InChI=1/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -4.14701  SlogP: 2.20874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101139  Sterimol/B1: 3.17009  Sterimol/B2: 4.19559  Sterimol/B3: 4.58317
  Sterimol/B4: 6.72252  Sterimol/L: 16.1526 
 
 Surface and Volume Properties
  Accessible surface: 609.712  Positive charged surface: 539.017  Negative charged surface: 66.3465  Volume: 364.375
  Hydrophobic surface: 536.251  Hydrophilic surface: 73.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02350006
NCID-ZINC01726303