MMsINC Database Search


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MMsINC code: MMs02391566

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C/C

InChI:

InChI=1/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6342 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.68063	SlogP: 4.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0693824	Sterimol/B1: 2.79114	Sterimol/B2: 4.53369	Sterimol/B3: 4.93425
Sterimol/B4: 5.02351	Sterimol/L: 16.2074

Surface and Volume Properties
Accessible surface: 520.886	Positive charged surface: 335.769	Negative charged surface: 185.117	Volume: 268.625
Hydrophobic surface: 486.513	Hydrophilic surface: 34.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.