MMsINC Database Search


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MMsINC code: MMs02569229

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H14O2/c1-13-9-10-19-17(11-13)18(21)12-20(22-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0674 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.90029	SlogP: 4.76442	Reactive groups: 1

Topological Properties
Globularity: 0.0433148	Sterimol/B1: 3.10696	Sterimol/B2: 3.35834	Sterimol/B3: 4.45452
Sterimol/B4: 5.02699	Sterimol/L: 15.2856

Surface and Volume Properties
Accessible surface: 519.057	Positive charged surface: 266.807	Negative charged surface: 241.179	Volume: 281.75
Hydrophobic surface: 477.116	Hydrophilic surface: 41.941

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.