MMsINC Database Search


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MMsINC code: MMs02148195

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O=C/1c2c(CC\C\1=C\c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C21H16O/c22-21-18(13-12-16-7-2-4-11-20(16)21)14-17-9-5-8-15-6-1-3-10-19(15)17/h1-11,14H,12-13H2/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.115 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -6.23022	SlogP: 5.05227	Reactive groups: 1

Topological Properties
Globularity: 0.0942152	Sterimol/B1: 2.24498	Sterimol/B2: 4.03619	Sterimol/B3: 4.66297
Sterimol/B4: 4.85279	Sterimol/L: 15.5117

Surface and Volume Properties
Accessible surface: 521.135	Positive charged surface: 295.254	Negative charged surface: 215.798	Volume: 289.75
Hydrophobic surface: 508.342	Hydrophilic surface: 12.793

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.