MMsINC Database Search


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MMsINC code: MMs01738461

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

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

InChI:

InChI=1/C19H16O4/c1-3-17(20)23-14-9-10-15-16(11-14)22-12(2)18(19(15)21)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7002 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.12073	SlogP: 4.0083	Reactive groups: 1

Topological Properties
Globularity: 0.0506335	Sterimol/B1: 2.64156	Sterimol/B2: 4.17712	Sterimol/B3: 4.43587
Sterimol/B4: 5.12933	Sterimol/L: 18.4081

Surface and Volume Properties
Accessible surface: 559.494	Positive charged surface: 328.097	Negative charged surface: 231.397	Volume: 295.5
Hydrophobic surface: 469.718	Hydrophilic surface: 89.776

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.