MMsINC Database Search


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MMsINC code: MMs02315084

Type: Ionized
Formula: C₁₉H₂₀NO₃+

SMILES:

Oc1cc(O)ccc1C[NH+](Cc1c2c(ccc1O)cccc2)C

InChI:

InChI=1/C19H19NO3/c1-20(11-14-6-8-15(21)10-19(14)23)12-17-16-5-3-2-4-13(16)7-9-18(17)22/h2-10,21-23H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3408 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -3.79187	SlogP: 2.7043	Reactive groups: 0

Topological Properties
Globularity: 0.0603362	Sterimol/B1: 2.06195	Sterimol/B2: 3.65751	Sterimol/B3: 4.72488
Sterimol/B4: 6.15194	Sterimol/L: 16.5392

Surface and Volume Properties
Accessible surface: 547.168	Positive charged surface: 356.854	Negative charged surface: 182.148	Volume: 309.375
Hydrophobic surface: 420.232	Hydrophilic surface: 126.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02315083
NCID-ZINC01681088