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MMsINC code: MMs01775367

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OCc1ccc(cc1)C(O)=O)cc(c2)C

InChI:

InChI=1/C21H18O5/c1-12-9-17(25-11-13-5-7-14(8-6-13)20(22)23)19-15-3-2-4-16(15)21(24)26-18(19)10-12/h5-10H,2-4,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7111 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.79313	SlogP: 4.39512	Reactive groups: 0

Topological Properties
Globularity: 0.0638084	Sterimol/B1: 2.12106	Sterimol/B2: 3.44318	Sterimol/B3: 3.86357
Sterimol/B4: 9.95741	Sterimol/L: 15.9419

Surface and Volume Properties
Accessible surface: 596.662	Positive charged surface: 363.892	Negative charged surface: 232.77	Volume: 326.5
Hydrophobic surface: 434.333	Hydrophilic surface: 162.329

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

MMs01775368
IBS-ZINC01797601