MMsINC Database Search


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MMsINC code: MMs00292733

Type: Neutral
Formula: C₂₁H₁₄O₂

SMILES:

o1c2c(cc(cc2)C(=O)\C=C\c2ccccc2)c2c1cccc2

InChI:

InChI=1/C21H14O2/c22-19(12-10-15-6-2-1-3-7-15)16-11-13-21-18(14-16)17-8-4-5-9-20(17)23-21/h1-14H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8469 kcal/mol

Physical Properties
Molecular Weight: 298.341 g/mol	logS: -7.25552	SlogP: 5.4821	Reactive groups: 1

Topological Properties
Globularity: 1.62233e-07	Sterimol/B1: 2.09946	Sterimol/B2: 2.10117	Sterimol/B3: 3.91557
Sterimol/B4: 4.62767	Sterimol/L: 19.1102

Surface and Volume Properties
Accessible surface: 565.747	Positive charged surface: 268.86	Negative charged surface: 286.03	Volume: 297.75
Hydrophobic surface: 516.77	Hydrophilic surface: 48.977

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.