MMsINC Database Search


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MMsINC code: MMs01979026

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccccc1OCC

InChI:

InChI=1/C17H14O4/c1-2-20-14-6-4-3-5-11(14)9-16-17(19)13-8-7-12(18)10-15(13)21-16/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)=89.8968 kcal/mol

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

Topological Properties
Globularity: 0.0136841	Sterimol/B1: 2.3661	Sterimol/B2: 2.60833	Sterimol/B3: 2.86054
Sterimol/B4: 7.52964	Sterimol/L: 15.9607

Surface and Volume Properties
Accessible surface: 531.375	Positive charged surface: 322.073	Negative charged surface: 209.302	Volume: 266
Hydrophobic surface: 409.007	Hydrophilic surface: 122.368

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: no related molecules available.