MMsINC Database Search


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MMsINC code: MMs03515048

Type: Neutral
Formula: C₂₀H₁₉FO₃

SMILES:

Fc1cc(ccc1O)C1C2(C(CC=C1C=C)C(=O)C(=CC2=O)C)C

InChI:

InChI=1/C20H19FO3/c1-4-12-5-7-14-19(24)11(2)9-17(23)20(14,3)18(12)13-6-8-16(22)15(21)10-13/h4-6,8-10,14,18,22H,1,7H2,2-3H3/t14-,18+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.577 kcal/mol

Physical Properties
Molecular Weight: 326.367 g/mol	logS: -3.94584	SlogP: 3.8516	Reactive groups: 1

Topological Properties
Globularity: 0.156504	Sterimol/B1: 3.00831	Sterimol/B2: 3.5952	Sterimol/B3: 4.11125
Sterimol/B4: 6.85731	Sterimol/L: 13.7569

Surface and Volume Properties
Accessible surface: 509.901	Positive charged surface: 293.435	Negative charged surface: 216.465	Volume: 302.5
Hydrophobic surface: 365.138	Hydrophilic surface: 144.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.