MMsINC Database Search


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MMsINC code: MMs02415018

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C\C=C/c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18O2/c1-14-5-9-17(10-6-14)19-13-3-4-15-7-11-16(18-2)12-8-15/h3-12H,13H2,1-2H3/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2928 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.23328	SlogP: 4.09582	Reactive groups: 0

Topological Properties
Globularity: 0.0607385	Sterimol/B1: 2.92529	Sterimol/B2: 3.00067	Sterimol/B3: 3.50136
Sterimol/B4: 7.5877	Sterimol/L: 15.0208

Surface and Volume Properties
Accessible surface: 521.899	Positive charged surface: 331.367	Negative charged surface: 190.532	Volume: 271
Hydrophobic surface: 485.888	Hydrophilic surface: 36.011

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.