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MMsINC code: MMs01795766

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C21H20O5/c1-13-16-8-10-18(25-12-15-6-4-3-5-7-15)14(2)20(16)26-21(24)17(13)9-11-19(22)23/h3-8,10H,9,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6645 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -4.84942	SlogP: 4.39772	Reactive groups: 0

Topological Properties
Globularity: 0.0422335	Sterimol/B1: 2.2077	Sterimol/B2: 3.04542	Sterimol/B3: 4.31468
Sterimol/B4: 6.7295	Sterimol/L: 20.3965

Surface and Volume Properties
Accessible surface: 626.192	Positive charged surface: 359.325	Negative charged surface: 266.868	Volume: 334.25
Hydrophobic surface: 476.372	Hydrophilic surface: 149.82

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

MMs01795767
IBS-ZINC02150227