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PUBCHEM-ZINC06452462

 MMsINC code: MMs03741240
Type: Ionized
Formula: C21H26NO5+
SMILES:   O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2[NH2+]C)C=CC1=O
InChI:   InChI=1/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23)17(24-2)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.441 g/mol  logS: -3.74101  SlogP: 1.64317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166412  Sterimol/B1: 2.10983  Sterimol/B2: 3.73045  Sterimol/B3: 6.2419
  Sterimol/B4: 6.30765  Sterimol/L: 16.2454 
 
 Surface and Volume Properties
  Accessible surface: 615.361  Positive charged surface: 512.826  Negative charged surface: 102.536  Volume: 366.5
  Hydrophobic surface: 508.799  Hydrophilic surface: 106.562
 
 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:


MMs03741239
PUBCHEM-ZINC06452462