MMsINC Database Search


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MMsINC code: MMs00102888

Type: Tautomer
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(=O)CC(=O)c1cc(ccc1O)C

InChI:

InChI=1/C17H16O4/c1-11-3-8-15(18)14(9-11)17(20)10-16(19)12-4-6-13(21-2)7-5-12/h3-9,18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7229 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.83331	SlogP: 3.16492	Reactive groups: 0

Topological Properties
Globularity: 0.00856262	Sterimol/B1: 1.969	Sterimol/B2: 2.41627	Sterimol/B3: 2.50374
Sterimol/B4: 7.42872	Sterimol/L: 16.5446

Surface and Volume Properties
Accessible surface: 531.275	Positive charged surface: 338.725	Negative charged surface: 192.55	Volume: 274.875
Hydrophobic surface: 425.368	Hydrophilic surface: 105.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00102887
ASINEX-ZINC00265587