MMsINC Database Search


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MMsINC code: MMs02658387

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

Oc1ccc(cc1C=O)C(C)(C)c1cc(C=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.514 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.82002	SlogP: 3.0487	Reactive groups: 1

Topological Properties
Globularity: 0.197043	Sterimol/B1: 2.13319	Sterimol/B2: 2.911	Sterimol/B3: 4.74933
Sterimol/B4: 6.12139	Sterimol/L: 14.7291

Surface and Volume Properties
Accessible surface: 495.516	Positive charged surface: 317.31	Negative charged surface: 178.206	Volume: 272.5
Hydrophobic surface: 266.457	Hydrophilic surface: 229.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.