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CHEMBLOCK-ZINC00089370

 MMsINC code: MMs00495977
Type: Ionized
Formula: C18H22NO4+
SMILES:   O(C)c1cc(ccc1O)C1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C18H21NO4/c1-21-15-9-12(4-5-14(15)20)18-13-10-17(23-3)16(22-2)8-11(13)6-7-19-18/h4-5,8-10,18-20H,6-7H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.377 g/mol  logS: -2.84195  SlogP: 1.72237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135069  Sterimol/B1: 2.06785  Sterimol/B2: 5.86807  Sterimol/B3: 6.30198
  Sterimol/B4: 6.52418  Sterimol/L: 15.7764 
 
 Surface and Volume Properties
  Accessible surface: 578.334  Positive charged surface: 482.325  Negative charged surface: 96.0093  Volume: 313.625
  Hydrophobic surface: 478.748  Hydrophilic surface: 99.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00495976
CHEMBLOCK-ZINC00089370