MMsINC Database Search


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MMsINC code: MMs02176035

Type: Ionized
Formula: C₁₈H₂₀NO₄+

SMILES:

O(C)c1cc2C3c4cc(OC)c(O)cc4C[NH+](C3)Cc2cc1O

InChI:

InChI=1/C18H19NO4/c1-22-17-5-12-10(3-15(17)20)7-19-8-11-4-16(21)18(23-2)6-13(11)14(12)9-19/h3-6,14,20-21H,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2548 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -2.55753	SlogP: 1.6918	Reactive groups: 0

Topological Properties
Globularity: 0.185736	Sterimol/B1: 2.36525	Sterimol/B2: 3.6432	Sterimol/B3: 3.87044
Sterimol/B4: 8.76528	Sterimol/L: 12.7327

Surface and Volume Properties
Accessible surface: 530.711	Positive charged surface: 422.407	Negative charged surface: 108.303	Volume: 298.125
Hydrophobic surface: 401.274	Hydrophilic surface: 129.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02176034
MDPI-ZINC01719189