MMsINC Database Search


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MMsINC code: MMs00676483

Type: Neutral
Formula: C₂₀H₁₆ClFO₃

SMILES:

Clc1cc(F)ccc1COc1cc(cc2OC(=O)C3=C(c12)CCC3)C

InChI:

InChI=1/C20H16ClFO3/c1-11-7-17(24-10-12-5-6-13(22)9-16(12)21)19-14-3-2-4-15(14)20(23)25-18(19)8-11/h5-9H,2-4,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8833 kcal/mol

Physical Properties
Molecular Weight: 358.796 g/mol	logS: -6.853	SlogP: 5.48942	Reactive groups: 0

Topological Properties
Globularity: 0.021281	Sterimol/B1: 1.98473	Sterimol/B2: 2.64019	Sterimol/B3: 2.85584
Sterimol/B4: 10.1849	Sterimol/L: 14.7755

Surface and Volume Properties
Accessible surface: 569.415	Positive charged surface: 297.081	Negative charged surface: 272.334	Volume: 318.375
Hydrophobic surface: 503.817	Hydrophilic surface: 65.598

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

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Ions/Tautomers related molecules: no related molecules available.