MMsINC Database Search


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MMsINC code: MMs00424612

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

O(C(=O)C)c1c2c3c(ccc2)C(=O)c2c(-c3cc1)cccc2

InChI:

InChI=1/C19H12O3/c1-11(20)22-17-10-9-13-12-5-2-3-6-14(12)19(21)16-8-4-7-15(17)18(13)16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3062 kcal/mol

Physical Properties
Molecular Weight: 288.302 g/mol	logS: -6.46997	SlogP: 3.9765	Reactive groups: 0

Topological Properties
Globularity: 0.018704	Sterimol/B1: 2.90293	Sterimol/B2: 2.98809	Sterimol/B3: 3.39631
Sterimol/B4: 6.33469	Sterimol/L: 15.1243

Surface and Volume Properties
Accessible surface: 493.531	Positive charged surface: 243.776	Negative charged surface: 229.642	Volume: 270.375
Hydrophobic surface: 419.864	Hydrophilic surface: 73.667

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.