MMsINC Database Search


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MMsINC code: MMs00594299

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0373 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.91896	SlogP: 3.6182	Reactive groups: 1

Topological Properties
Globularity: 0.0450949	Sterimol/B1: 2.34997	Sterimol/B2: 3.32951	Sterimol/B3: 3.45991
Sterimol/B4: 6.93969	Sterimol/L: 17.2855

Surface and Volume Properties
Accessible surface: 530.822	Positive charged surface: 294.514	Negative charged surface: 236.309	Volume: 277.875
Hydrophobic surface: 455.503	Hydrophilic surface: 75.319

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.