MMsINC Database Search


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MMsINC code: MMs00087297

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

o1c(ccc1C)-c1c2c(oc1CCC(=O)C)cccc2

InChI:

InChI=1/C17H16O3/c1-11(18)7-9-16-17(15-10-8-12(2)19-15)13-5-3-4-6-14(13)20-16/h3-6,8,10H,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0073 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -5.54601	SlogP: 4.52279	Reactive groups: 1

Topological Properties
Globularity: 0.114877	Sterimol/B1: 2.4078	Sterimol/B2: 2.51019	Sterimol/B3: 4.58458
Sterimol/B4: 9.48939	Sterimol/L: 14.0396

Surface and Volume Properties
Accessible surface: 528.639	Positive charged surface: 311.903	Negative charged surface: 212.056	Volume: 268.875
Hydrophobic surface: 473.323	Hydrophilic surface: 55.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.