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MMsINC code: MMs03246850

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

Oc1ccc(cc1C(O)=O)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H18O3/c1-17(2,3)13-7-4-11(5-8-13)12-6-9-15(18)14(10-12)16(19)20/h4-10,18H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5912 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -5.43829	SlogP: 4.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0373232	Sterimol/B1: 2.3738	Sterimol/B2: 3.96447	Sterimol/B3: 4.87491
Sterimol/B4: 5.37749	Sterimol/L: 14.9463

Surface and Volume Properties
Accessible surface: 508.194	Positive charged surface: 290.174	Negative charged surface: 206.949	Volume: 269.875
Hydrophobic surface: 321.631	Hydrophilic surface: 186.563

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03246851
PUBCHEM-ZINC05355599