MMsINC Database Search


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MMsINC code: MMs00853946

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O1c2c(ccc(OC(=O)c3ccccc3)c2C(=O)C)C(=CC1=O)C

InChI:

InChI=1/C19H14O5/c1-11-10-16(21)24-18-14(11)8-9-15(17(18)12(2)20)23-19(22)13-6-4-3-5-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.007 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -5.52773	SlogP: 3.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0707171	Sterimol/B1: 2.28267	Sterimol/B2: 3.35253	Sterimol/B3: 4.02135
Sterimol/B4: 7.46706	Sterimol/L: 16.3854

Surface and Volume Properties
Accessible surface: 550.4	Positive charged surface: 290.109	Negative charged surface: 260.291	Volume: 293.5
Hydrophobic surface: 440.823	Hydrophilic surface: 109.577

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.