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MMsINC code: MMs01874426

Type: Neutral
Formula: C₂₁H₁₈O₇

SMILES:

O1C=C(C(=O)c2cc(CCC)c(OCC(O)=O)cc12)c1cc2OCOc2cc1

InChI:

InChI=1/C21H18O7/c1-2-3-13-6-14-18(8-17(13)26-10-20(22)23)25-9-15(21(14)24)12-4-5-16-19(7-12)28-11-27-16/h4-9H,2-3,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9988 kcal/mol

Physical Properties
Molecular Weight: 382.368 g/mol	logS: -5.45151	SlogP: 3.44737	Reactive groups: 1

Topological Properties
Globularity: 0.0376448	Sterimol/B1: 2.35223	Sterimol/B2: 2.55085	Sterimol/B3: 4.40088
Sterimol/B4: 8.84733	Sterimol/L: 19.1319

Surface and Volume Properties
Accessible surface: 639.357	Positive charged surface: 392.325	Negative charged surface: 247.032	Volume: 343.25
Hydrophobic surface: 428.142	Hydrophilic surface: 211.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01874427
IBS-ZINC04023709