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MMsINC code: MMs00496156

Type: Tautomer
Formula: C₂₀H₂₀O₅

SMILES:

O1C2=C(C(c3c1cc(OC)cc3)C1C(=O)CCCC1=O)C(=O)CCC2

InChI:

InChI=1/C20H20O5/c1-24-11-8-9-12-17(10-11)25-16-7-3-6-15(23)20(16)18(12)19-13(21)4-2-5-14(19)22/h8-10,18-19H,2-7H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6381 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -3.42467	SlogP: 3.1166	Reactive groups: 1

Topological Properties
Globularity: 0.177094	Sterimol/B1: 2.23252	Sterimol/B2: 3.95455	Sterimol/B3: 4.23233
Sterimol/B4: 8.21	Sterimol/L: 14.1646

Surface and Volume Properties
Accessible surface: 539.821	Positive charged surface: 378.625	Negative charged surface: 161.196	Volume: 311.125
Hydrophobic surface: 463.363	Hydrophilic surface: 76.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00496155
CHEMBLOCK-ZINC00090456