MMsINC Database Search


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MMsINC code: MMs02129540

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1c2c(cccc2)C(OC(=O)C)CC1c1ccccc1

InChI:

InChI=1/C17H16O3/c1-12(18)19-17-11-16(13-7-3-2-4-8-13)20-15-10-6-5-9-14(15)17/h2-10,16-17H,11H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3444 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.94286	SlogP: 4.0056	Reactive groups: 0

Topological Properties
Globularity: 0.0795989	Sterimol/B1: 2.32103	Sterimol/B2: 2.52054	Sterimol/B3: 3.99766
Sterimol/B4: 8.8955	Sterimol/L: 13.7309

Surface and Volume Properties
Accessible surface: 502.833	Positive charged surface: 295.665	Negative charged surface: 207.168	Volume: 264
Hydrophobic surface: 469.533	Hydrophilic surface: 33.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.