MMsINC Database Search


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MMsINC code: MMs02186980

Type: Neutral
Formula: C₂₃H₁₆O

SMILES:

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

InChI:

InChI=1/C23H16O/c24-23(22-13-12-19-6-2-4-8-21(19)16-22)14-10-17-9-11-18-5-1-3-7-20(18)15-17/h1-16H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2999 kcal/mol

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

Topological Properties
Globularity: 1.26213e-07	Sterimol/B1: 2.09964	Sterimol/B2: 2.10051	Sterimol/B3: 3.26614
Sterimol/B4: 5.15846	Sterimol/L: 19.457

Surface and Volume Properties
Accessible surface: 590.484	Positive charged surface: 271.275	Negative charged surface: 297.066	Volume: 317.75
Hydrophobic surface: 554.95	Hydrophilic surface: 35.534

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.