MMsINC Database Search


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MMsINC code: MMs01084243

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(cccc2)C(OC(CC(=O)C)c2ccccc2)=CC1=O

InChI:

InChI=1/C19H16O4/c1-13(20)11-17(14-7-3-2-4-8-14)22-18-12-19(21)23-16-10-6-5-9-15(16)18/h2-10,12,17H,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8951 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.84594	SlogP: 3.779	Reactive groups: 1

Topological Properties
Globularity: 0.237667	Sterimol/B1: 2.29177	Sterimol/B2: 4.43608	Sterimol/B3: 5.05264
Sterimol/B4: 9.85232	Sterimol/L: 12.9712

Surface and Volume Properties
Accessible surface: 539.197	Positive charged surface: 298.299	Negative charged surface: 240.898	Volume: 294.875
Hydrophobic surface: 444.873	Hydrophilic surface: 94.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.