MMsINC Database Search


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MMsINC code: MMs02261997

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1C=C(Cc2ccccc2)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C17H14O3/c1-19-14-7-8-15-16(10-14)20-11-13(17(15)18)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4602 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.37113	SlogP: 3.39687	Reactive groups: 1

Topological Properties
Globularity: 0.0863783	Sterimol/B1: 2.94169	Sterimol/B2: 3.88664	Sterimol/B3: 4.6414
Sterimol/B4: 4.87139	Sterimol/L: 15.3873

Surface and Volume Properties
Accessible surface: 488.226	Positive charged surface: 299.727	Negative charged surface: 188.499	Volume: 258.875
Hydrophobic surface: 453.327	Hydrophilic surface: 34.899

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.