MMsINC Database Search


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MMsINC code: MMs00304973

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1C(OC(C)C)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C17H16O3/c1-12(2)19-17(13-8-4-3-5-9-13)15-11-7-6-10-14(15)16(18)20-17/h3-12H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5653 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.50993	SlogP: 3.7946	Reactive groups: 0

Topological Properties
Globularity: 0.337709	Sterimol/B1: 2.83596	Sterimol/B2: 3.23568	Sterimol/B3: 5.96779
Sterimol/B4: 7.67928	Sterimol/L: 12.1668

Surface and Volume Properties
Accessible surface: 484.254	Positive charged surface: 268.954	Negative charged surface: 215.3	Volume: 266
Hydrophobic surface: 394.675	Hydrophilic surface: 89.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.