MMsINC Database Search


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MMsINC code: MMs02864449

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)C(C(Cc1ccccc1)=C)c1ccccc1)C

InChI:

InChI=1/C18H18O2/c1-14(13-15-9-5-3-6-10-15)17(18(19)20-2)16-11-7-4-8-12-16/h3-12,17H,1,13H2,2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.422 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.66473	SlogP: 3.74207	Reactive groups: 0

Topological Properties
Globularity: 0.213142	Sterimol/B1: 2.084	Sterimol/B2: 2.80112	Sterimol/B3: 5.17824
Sterimol/B4: 8.34011	Sterimol/L: 13.9058

Surface and Volume Properties
Accessible surface: 521.36	Positive charged surface: 321.436	Negative charged surface: 199.923	Volume: 281.25
Hydrophobic surface: 472.056	Hydrophilic surface: 49.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.