MMsINC Database Search


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MMsINC code: MMs03551154

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

Oc1c(cc(cc1C)C)C(=O)\C=C/C(=C/c1ccccc1)/C

InChI:

InChI=1/C20H20O2/c1-14(12-17-7-5-4-6-8-17)9-10-19(21)18-13-15(2)11-16(3)20(18)22/h4-13,22H,1-3H3/b10-9-,14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.006 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -5.69907	SlogP: 4.85144	Reactive groups: 1

Topological Properties
Globularity: 0.142475	Sterimol/B1: 2.40053	Sterimol/B2: 2.64681	Sterimol/B3: 5.58226
Sterimol/B4: 7.30966	Sterimol/L: 15.0202

Surface and Volume Properties
Accessible surface: 559.53	Positive charged surface: 342.664	Negative charged surface: 216.866	Volume: 306.5
Hydrophobic surface: 521.827	Hydrophilic surface: 37.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.