MMsINC Database Search


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MMsINC code: MMs03231136

Type: Neutral
Formula: C₂₃H₁₆O

SMILES:

O=C(\C=C\c1c2c(ccc1)cccc2)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.573 kcal/mol

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

Topological Properties
Globularity: 9.97645e-07	Sterimol/B1: 2.10168	Sterimol/B2: 2.10793	Sterimol/B3: 4.64482
Sterimol/B4: 5.06657	Sterimol/L: 18.7633

Surface and Volume Properties
Accessible surface: 579.623	Positive charged surface: 262.838	Negative charged surface: 294.642	Volume: 316.375
Hydrophobic surface: 544.643	Hydrophilic surface: 34.98

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.