MMsINC Database Search


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MMsINC code: MMs02579421

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

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

InChI:

InChI=1/C20H18O4/c1-12-8-10-15(11-9-12)19-20(23-14(3)13(2)21)18(22)16-6-4-5-7-17(16)24-19/h4-11,14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.98 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.77474	SlogP: 3.93302	Reactive groups: 1

Topological Properties
Globularity: 0.0788205	Sterimol/B1: 2.49015	Sterimol/B2: 3.38466	Sterimol/B3: 3.54238
Sterimol/B4: 8.02663	Sterimol/L: 15.0589

Surface and Volume Properties
Accessible surface: 548.418	Positive charged surface: 318.633	Negative charged surface: 229.785	Volume: 312.25
Hydrophobic surface: 474.607	Hydrophilic surface: 73.811

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.