MMsINC Database Search


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MMsINC code: MMs03435889

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C\c1ccc(O)cc1

InChI:

InChI=1/C17H14O4/c1-2-20-13-7-8-14-15(10-13)21-16(17(14)19)9-11-3-5-12(18)6-4-11/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)=89.9443 kcal/mol

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

Topological Properties
Globularity: 0.00593961	Sterimol/B1: 2.38041	Sterimol/B2: 2.38458	Sterimol/B3: 2.64272
Sterimol/B4: 7.25756	Sterimol/L: 17.165

Surface and Volume Properties
Accessible surface: 531.414	Positive charged surface: 315.981	Negative charged surface: 215.433	Volume: 265.625
Hydrophobic surface: 401.998	Hydrophilic surface: 129.416

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.