MMsINC Database Search


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MMsINC code: MMs01793081

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C\c1cc(O)ccc1

InChI:

InChI=1/C17H14O4/c1-2-20-13-6-7-14-15(10-13)21-16(17(14)19)9-11-4-3-5-12(18)8-11/h3-10,18H,2H2,1H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0706 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.56413	SlogP: 3.4071	Reactive groups: 1

Topological Properties
Globularity: 0.00637055	Sterimol/B1: 2.41293	Sterimol/B2: 2.45056	Sterimol/B3: 3.2548
Sterimol/B4: 7.14183	Sterimol/L: 17.1877

Surface and Volume Properties
Accessible surface: 528.715	Positive charged surface: 314.195	Negative charged surface: 214.52	Volume: 269.25
Hydrophobic surface: 401.495	Hydrophilic surface: 127.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01793082
IBS-ZINC02131713