MMsINC Database Search


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MMsINC code: MMs00754799

Type: Tautomer
Formula: C₂₃H₁₄O₂

SMILES:

O=C1c2c3c(cccc3ccc2)C(=O)C1c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H14O2/c24-22-18-12-4-8-15-9-5-13-19(20(15)18)23(25)21(22)17-11-3-7-14-6-1-2-10-16(14)17/h1-13,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.375 kcal/mol

Physical Properties
Molecular Weight: 322.363 g/mol	logS: -7.60323	SlogP: 5.1558	Reactive groups: 0

Topological Properties
Globularity: 0.206937	Sterimol/B1: 4.53812	Sterimol/B2: 4.66539	Sterimol/B3: 4.77819
Sterimol/B4: 4.9216	Sterimol/L: 14.4299

Surface and Volume Properties
Accessible surface: 531.355	Positive charged surface: 246.28	Negative charged surface: 268.136	Volume: 305.625
Hydrophobic surface: 459.609	Hydrophilic surface: 71.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00754798
CHEMBRIDGE-ZINC03833664