MMsINC Database Search


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MMsINC code: MMs00057874

Type: Neutral
Formula: C₂₃H₁₆O

SMILES:

O=C(\C=C\c1ccccc1)c1cc2c(c3c(cc2)cccc3)cc1

InChI:

InChI=1/C23H16O/c24-23(15-10-17-6-2-1-3-7-17)20-13-14-22-19(16-20)12-11-18-8-4-5-9-21(18)22/h1-16H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.393 kcal/mol

Physical Properties
Molecular Weight: 308.38 g/mol	logS: -7.71927	SlogP: 5.8891	Reactive groups: 1

Topological Properties
Globularity: 1.46487e-07	Sterimol/B1: 2.09935	Sterimol/B2: 2.1005	Sterimol/B3: 3.48988
Sterimol/B4: 6.23439	Sterimol/L: 18.8285

Surface and Volume Properties
Accessible surface: 584.127	Positive charged surface: 263.467	Negative charged surface: 298.517	Volume: 316.25
Hydrophobic surface: 548.528	Hydrophilic surface: 35.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.