MMsINC Database Search


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MMsINC code: MMs01795549

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCc3ccccc3C)c2C)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C21H20O5/c1-12-6-4-5-7-15(12)11-25-18-9-8-16-13(2)17(10-19(22)23)21(24)26-20(16)14(18)3/h4-9H,10-11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3046 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.44142	SlogP: 4.31604	Reactive groups: 0

Topological Properties
Globularity: 0.0209593	Sterimol/B1: 1.99507	Sterimol/B2: 2.79055	Sterimol/B3: 3.48391
Sterimol/B4: 7.19875	Sterimol/L: 18.8946

Surface and Volume Properties
Accessible surface: 601.61	Positive charged surface: 347.76	Negative charged surface: 253.85	Volume: 334.125
Hydrophobic surface: 464.255	Hydrophilic surface: 137.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01795550
IBS-ZINC02149076