MMsINC Database Search


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MMsINC code: MMs00003496

Type: Neutral
Formula: C₁₉H₁₂O₂

SMILES:

O1c2c(c3c(cc2)cccc3)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0914 kcal/mol

Physical Properties
Molecular Weight: 272.303 g/mol	logS: -6.42637	SlogP: 4.456	Reactive groups: 1

Topological Properties
Globularity: 3.63644e-07	Sterimol/B1: 2.09888	Sterimol/B2: 2.10224	Sterimol/B3: 4.38788
Sterimol/B4: 4.54311	Sterimol/L: 16.3427

Surface and Volume Properties
Accessible surface: 491.689	Positive charged surface: 243.976	Negative charged surface: 236.641	Volume: 264.75
Hydrophobic surface: 456.454	Hydrophilic surface: 35.235

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.