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MMsINC code: MMs03068447

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O(CC)c1cc2c([nH]c(-c3ccc(OC)cc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H19NO4/c1-3-24-14-8-9-17-15(10-14)16(11-18(21)22)19(20-17)12-4-6-13(23-2)7-5-12/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9572 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.78925	SlogP: 2.53457	Reactive groups: 0

Topological Properties
Globularity: 0.0416659	Sterimol/B1: 2.82815	Sterimol/B2: 4.53888	Sterimol/B3: 4.95042
Sterimol/B4: 5.14252	Sterimol/L: 19.6052

Surface and Volume Properties
Accessible surface: 595.74	Positive charged surface: 372.866	Negative charged surface: 218.228	Volume: 315.125
Hydrophobic surface: 456.957	Hydrophilic surface: 138.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs03068446
PUBCHEM-ZINC03746391