MMsINC Database Search


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MMsINC code: MMs02095605

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

O=C1c2c(cccc2)C(=O)C(C)=C1CC(=O)c1ccccc1

InChI:

InChI=1/C19H14O3/c1-12-16(11-17(20)13-7-3-2-4-8-13)19(22)15-10-6-5-9-14(15)18(12)21/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8466 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -4.65707	SlogP: 3.6551	Reactive groups: 1

Topological Properties
Globularity: 0.0670668	Sterimol/B1: 2.32411	Sterimol/B2: 3.45549	Sterimol/B3: 3.70241
Sterimol/B4: 7.0782	Sterimol/L: 16.5176

Surface and Volume Properties
Accessible surface: 512.729	Positive charged surface: 265.414	Negative charged surface: 247.315	Volume: 279
Hydrophobic surface: 425.921	Hydrophilic surface: 86.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.