MMsINC Database Search


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MMsINC code: MMs02176807

Type: Neutral
Formula: C₂₂H₁₂O₃

SMILES:

O1C(=O)c2c(-c3c(ccc4c3cccc4)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C22H12O3/c23-21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(24)25-21/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.256 kcal/mol

Physical Properties
Molecular Weight: 324.335 g/mol	logS: -8.36693	SlogP: 4.9706	Reactive groups: 0

Topological Properties
Globularity: 0.15056	Sterimol/B1: 2.39607	Sterimol/B2: 2.95898	Sterimol/B3: 4.89548
Sterimol/B4: 8.03026	Sterimol/L: 12.5087

Surface and Volume Properties
Accessible surface: 510.76	Positive charged surface: 224.597	Negative charged surface: 270.575	Volume: 296.25
Hydrophobic surface: 407.47	Hydrophilic surface: 103.29

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.