MMsINC Database Search


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MMsINC code: MMs02560563

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(C(=O)C(OCC(=O)C)=C1c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C21H20O4/c1-12-5-7-16(8-6-12)20-21(24-11-15(4)22)19(23)18-14(3)9-13(2)10-17(18)25-20/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.909 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -6.39537	SlogP: 4.16136	Reactive groups: 1

Topological Properties
Globularity: 0.0578245	Sterimol/B1: 2.43639	Sterimol/B2: 3.34163	Sterimol/B3: 3.66268
Sterimol/B4: 8.87872	Sterimol/L: 15.59

Surface and Volume Properties
Accessible surface: 601.236	Positive charged surface: 366.55	Negative charged surface: 234.686	Volume: 329.375
Hydrophobic surface: 538.943	Hydrophilic surface: 62.293

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.