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MMsINC code: MMs01784696

Type: Neutral
Formula: C₂₁H₁₈O₇

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.501 kcal/mol

Physical Properties
Molecular Weight: 382.368 g/mol	logS: -5.31903	SlogP: 3.18687	Reactive groups: 1

Topological Properties
Globularity: 0.0487807	Sterimol/B1: 2.48609	Sterimol/B2: 2.65925	Sterimol/B3: 4.97044
Sterimol/B4: 6.67593	Sterimol/L: 18.0066

Surface and Volume Properties
Accessible surface: 608.181	Positive charged surface: 410.108	Negative charged surface: 198.073	Volume: 336.625
Hydrophobic surface: 420.144	Hydrophilic surface: 188.037

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01784697
IBS-ZINC02099811