MMsINC Database Search


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MMsINC code: MMs00042132

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CC=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/h3-6,8-12H,1,7,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.759 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.72515	SlogP: 4.26907	Reactive groups: 0

Topological Properties
Globularity: 0.0699661	Sterimol/B1: 2.40044	Sterimol/B2: 3.69236	Sterimol/B3: 3.77524
Sterimol/B4: 7.34567	Sterimol/L: 16.4922

Surface and Volume Properties
Accessible surface: 541.377	Positive charged surface: 353.78	Negative charged surface: 187.597	Volume: 271.375
Hydrophobic surface: 477.55	Hydrophilic surface: 63.827

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.