MMsINC Database Search


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MMsINC code: MMs02412417

Type: Neutral
Formula: C₁₉H₁₄O₂

SMILES:

O1C(=CC(=O)C=C1\C=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H14O2/c20-17-13-18(12-11-15-7-3-1-4-8-15)21-19(14-17)16-9-5-2-6-10-16/h1-14H/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6758 kcal/mol

Physical Properties
Molecular Weight: 274.319 g/mol	logS: -5.59616	SlogP: 4.2241	Reactive groups: 1

Topological Properties
Globularity: 0.185316	Sterimol/B1: 2.81326	Sterimol/B2: 3.07461	Sterimol/B3: 4.68535
Sterimol/B4: 8.44292	Sterimol/L: 12.3974

Surface and Volume Properties
Accessible surface: 468.287	Positive charged surface: 271.632	Negative charged surface: 196.655	Volume: 276.25
Hydrophobic surface: 419.216	Hydrophilic surface: 49.071

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.