MMsINC Database Search


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MMsINC code: MMs03354330

Type: Neutral
Formula: C₂₂H₁₄O₂

SMILES:

O=C(C(=O)c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H14O2/c23-21(19-11-9-15-5-1-3-7-17(15)13-19)22(24)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0859 kcal/mol

Physical Properties
Molecular Weight: 310.352 g/mol	logS: -7.5448	SlogP: 5.0586	Reactive groups: 1

Topological Properties
Globularity: 0.0708601	Sterimol/B1: 2.48651	Sterimol/B2: 3.35225	Sterimol/B3: 4.53172
Sterimol/B4: 5.56782	Sterimol/L: 17.3557

Surface and Volume Properties
Accessible surface: 555.223	Positive charged surface: 256.646	Negative charged surface: 277.156	Volume: 304.75
Hydrophobic surface: 491.798	Hydrophilic surface: 63.425

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: 1

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Ions/Tautomers related molecules: no related molecules available.