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MMsINC code: MMs01728257

Type: Tautomer
Formula: C₁₉H₁₂O₂

SMILES:

OC=1c2c(cccc2)C(=O)C=1c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H12O2/c20-18-15-9-3-4-10-16(15)19(21)17(18)14-11-5-7-12-6-1-2-8-13(12)14/h1-11,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3555 kcal/mol

Physical Properties
Molecular Weight: 272.303 g/mol	logS: -5.64746	SlogP: 4.4624	Reactive groups: 1

Topological Properties
Globularity: 0.10205	Sterimol/B1: 2.80428	Sterimol/B2: 3.19881	Sterimol/B3: 4.56525
Sterimol/B4: 6.99713	Sterimol/L: 14.2808

Surface and Volume Properties
Accessible surface: 494.394	Positive charged surface: 249.766	Negative charged surface: 234.982	Volume: 264.625
Hydrophobic surface: 420.431	Hydrophilic surface: 73.963

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

MMs01728256
IBS-ZINC00001782