MMsINC Database Search


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MMsINC code: MMs02230174

Type: Neutral
Formula: C₂₀H₂₁FO₂

SMILES:

Fc1ccc(cc1)C(=C(CC)CC)c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C20H21FO2/c1-4-15(5-2)20(16-6-10-18(21)11-7-16)17-8-12-19(13-9-17)23-14(3)22/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9171 kcal/mol

Physical Properties
Molecular Weight: 312.384 g/mol	logS: -6.5988	SlogP: 5.19019	Reactive groups: 0

Topological Properties
Globularity: 0.125223	Sterimol/B1: 3.23547	Sterimol/B2: 4.23733	Sterimol/B3: 4.24002
Sterimol/B4: 7.70845	Sterimol/L: 15.2509

Surface and Volume Properties
Accessible surface: 566.587	Positive charged surface: 327.995	Negative charged surface: 238.592	Volume: 316.75
Hydrophobic surface: 484.603	Hydrophilic surface: 81.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.