MMsINC Database Search


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MMsINC code: MMs02997520

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

O(C(=O)\C=C\C1Cc2ccc(CCc3ccc1cc3)cc2)C

InChI:

InChI=1/C20H20O2/c1-22-20(21)13-12-19-14-17-6-4-15(5-7-17)2-3-16-8-10-18(19)11-9-16/h4-13,19H,2-3,14H2,1H3/b13-12+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.873 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -5.51053	SlogP: 3.84061	Reactive groups: 0

Topological Properties
Globularity: 0.108561	Sterimol/B1: 3.27122	Sterimol/B2: 3.82415	Sterimol/B3: 4.20264
Sterimol/B4: 5.37683	Sterimol/L: 16.1091

Surface and Volume Properties
Accessible surface: 511.172	Positive charged surface: 348.864	Negative charged surface: 162.308	Volume: 291.75
Hydrophobic surface: 460.656	Hydrophilic surface: 50.516

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.