MMsINC Database Search


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MMsINC code: MMs02240590

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(CC(OC(=O)Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-14(13-19-16-10-6-3-7-11-16)20-17(18)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7379 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.00001	SlogP: 3.23977	Reactive groups: 1

Topological Properties
Globularity: 0.0669394	Sterimol/B1: 1.969	Sterimol/B2: 2.3668	Sterimol/B3: 4.933
Sterimol/B4: 6.09838	Sterimol/L: 18.0242

Surface and Volume Properties
Accessible surface: 551.138	Positive charged surface: 337.419	Negative charged surface: 213.719	Volume: 276.5
Hydrophobic surface: 503.417	Hydrophilic surface: 47.721

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.