MMsINC Database Search


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MMsINC code: MMs02398224

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O=C(\C=C/c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H16O/c22-21(16-11-17-7-3-1-4-8-17)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-16H/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.233 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -6.38989	SlogP: 5.2497	Reactive groups: 1

Topological Properties
Globularity: 0.018051	Sterimol/B1: 2.37352	Sterimol/B2: 2.9026	Sterimol/B3: 3.09595
Sterimol/B4: 5.94154	Sterimol/L: 18.1296

Surface and Volume Properties
Accessible surface: 541.631	Positive charged surface: 268.425	Negative charged surface: 262.825	Volume: 296.75
Hydrophobic surface: 528.412	Hydrophilic surface: 13.219

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.