MMsINC Database Search


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MMsINC code: MMs02268679

Type: Ionized
Formula: C₁₉H₁₅O₄-

SMILES:

O1c2c(cc(C)c(C)c2C(=O)[O-])C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C19H16O4/c1-10-4-6-13(7-5-10)16-9-15(20)14-8-11(2)12(3)17(19(21)22)18(14)23-16/h4-9H,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8769 kcal/mol

Physical Properties
Molecular Weight: 307.325 g/mol	logS: -6.2001	SlogP: 2.59156	Reactive groups: 1

Topological Properties
Globularity: 0.0223446	Sterimol/B1: 2.70704	Sterimol/B2: 3.27723	Sterimol/B3: 3.99771
Sterimol/B4: 6.17842	Sterimol/L: 16.1835

Surface and Volume Properties
Accessible surface: 546.415	Positive charged surface: 278.256	Negative charged surface: 268.159	Volume: 291.5
Hydrophobic surface: 430.571	Hydrophilic surface: 115.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02268678
NCID-ZINC01620495