MMsINC Database Search


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MMsINC code: MMs02091232

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1c1ccccc1OC

InChI:

InChI=1/C20H14O3/c1-22-18-9-5-4-8-16(18)19-12-17(21)15-11-10-13-6-2-3-7-14(13)20(15)23-19/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2162 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.47675	SlogP: 4.4646	Reactive groups: 1

Topological Properties
Globularity: 0.0782829	Sterimol/B1: 2.12108	Sterimol/B2: 2.4632	Sterimol/B3: 4.95131
Sterimol/B4: 8.24471	Sterimol/L: 14.7032

Surface and Volume Properties
Accessible surface: 529.471	Positive charged surface: 303.696	Negative charged surface: 214.703	Volume: 290
Hydrophobic surface: 485.303	Hydrophilic surface: 44.168

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.