MMsINC Database Search


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MMsINC code: MMs03068445

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

O(CC)c1cc2c([nH]c(-c3cc(OC)ccc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H19NO4/c1-3-24-14-7-8-17-15(10-14)16(11-18(21)22)19(20-17)12-5-4-6-13(9-12)23-2/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)=64.0771 kcal/mol

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

Topological Properties
Globularity: 0.0298808	Sterimol/B1: 2.8642	Sterimol/B2: 3.35273	Sterimol/B3: 4.3562
Sterimol/B4: 5.72211	Sterimol/L: 18.3939

Surface and Volume Properties
Accessible surface: 583.774	Positive charged surface: 365.297	Negative charged surface: 214.458	Volume: 314.5
Hydrophobic surface: 452.002	Hydrophilic surface: 131.772

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:

MMs03068444
PUBCHEM-ZINC03746390