MMsINC Database Search


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MMsINC code: MMs02579419

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C19H16O4/c1-12-7-9-14(10-8-12)18-19(22-11-13(2)20)17(21)15-5-3-4-6-16(15)23-18/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.467 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.44753	SlogP: 3.54452	Reactive groups: 1

Topological Properties
Globularity: 0.0716045	Sterimol/B1: 2.4682	Sterimol/B2: 3.33137	Sterimol/B3: 3.48629
Sterimol/B4: 9.07549	Sterimol/L: 15.0093

Surface and Volume Properties
Accessible surface: 552.958	Positive charged surface: 314.339	Negative charged surface: 238.619	Volume: 294.25
Hydrophobic surface: 482.044	Hydrophilic surface: 70.914

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.