MMsINC Database Search


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MMsINC code: MMs01791913

Type: Tautomer
Formula: C₂₀H₁₈O₆

SMILES:

O\1c2c(ccc(OCC(=O)C)c2)C(=O)/C/1=C/c1ccc(OC)cc1OC

InChI:

InChI=1/C20H18O6/c1-12(21)11-25-15-6-7-16-18(10-15)26-19(20(16)22)8-13-4-5-14(23-2)9-17(13)24-3/h4-10H,11H2,1-3H3/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.169 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.03834	SlogP: 3.2878	Reactive groups: 1

Topological Properties
Globularity: 0.0221622	Sterimol/B1: 2.97132	Sterimol/B2: 3.36032	Sterimol/B3: 4.62088
Sterimol/B4: 6.13415	Sterimol/L: 19.6295

Surface and Volume Properties
Accessible surface: 627.188	Positive charged surface: 433.803	Negative charged surface: 193.385	Volume: 329
Hydrophobic surface: 536.265	Hydrophilic surface: 90.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01791912
IBS-ZINC02128040