MMsINC Database Search


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MMsINC code: MMs02756283

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

O1C\C(=C/c2ccccc2)\C(=O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C20H14O2/c21-20-16(12-14-6-2-1-3-7-14)13-22-18-11-10-15-8-4-5-9-17(15)19(18)20/h1-12H,13H2/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.782 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.0502	SlogP: 4.4985	Reactive groups: 1

Topological Properties
Globularity: 0.0393499	Sterimol/B1: 3.15497	Sterimol/B2: 3.19086	Sterimol/B3: 4.60171
Sterimol/B4: 4.62638	Sterimol/L: 16.5761

Surface and Volume Properties
Accessible surface: 507.031	Positive charged surface: 270.252	Negative charged surface: 226.894	Volume: 280.25
Hydrophobic surface: 461.151	Hydrophilic surface: 45.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.