MMsINC Database Search


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MMsINC code: MMs02197235

Type: Neutral
Formula: C₂₂H₁₄O₂

SMILES:

O=C1c2c(cccc2)C(=O)C(=C1c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4422 kcal/mol

Physical Properties
Molecular Weight: 310.352 g/mol	logS: -6.20434	SlogP: 4.6766	Reactive groups: 1

Topological Properties
Globularity: 0.0996707	Sterimol/B1: 2.43262	Sterimol/B2: 3.29628	Sterimol/B3: 3.99845
Sterimol/B4: 7.98932	Sterimol/L: 13.4899

Surface and Volume Properties
Accessible surface: 530.209	Positive charged surface: 288.82	Negative charged surface: 241.389	Volume: 306.375
Hydrophobic surface: 471.125	Hydrophilic surface: 59.084

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: 1

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Ions/Tautomers related molecules: no related molecules available.