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MMsINC code: MMs02239384

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2cc(ccc2OC1)Cc1cc(C)c(OCC(O)=O)cc1

InChI:

InChI=1/C17H16O5/c1-11-6-12(2-4-14(11)20-9-17(18)19)7-13-3-5-15-16(8-13)22-10-21-15/h2-6,8H,7,9-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6338 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.66305	SlogP: 2.77789	Reactive groups: 0

Topological Properties
Globularity: 0.11415	Sterimol/B1: 2.12002	Sterimol/B2: 4.04765	Sterimol/B3: 4.37524
Sterimol/B4: 7.09555	Sterimol/L: 16.9798

Surface and Volume Properties
Accessible surface: 540.65	Positive charged surface: 350.19	Negative charged surface: 190.46	Volume: 280
Hydrophobic surface: 380.235	Hydrophilic surface: 160.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02239385
NCID-ZINC01582271