MMsINC Database Search


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MMsINC code: MMs01921389

Type: Neutral
Formula: C₂₀H₁₆ClFO₅

SMILES:

Clc1cc(F)ccc1COc1cc2OC(=O)C(CC(OC)=O)=C(c2cc1)C

InChI:

InChI=1/C20H16ClFO5/c1-11-15-6-5-14(26-10-12-3-4-13(22)7-17(12)21)8-18(15)27-20(24)16(11)9-19(23)25-2/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8411 kcal/mol

Physical Properties
Molecular Weight: 390.794 g/mol	logS: -6.24863	SlogP: 4.5801	Reactive groups: 1

Topological Properties
Globularity: 0.0330692	Sterimol/B1: 2.65348	Sterimol/B2: 2.78212	Sterimol/B3: 4.4805
Sterimol/B4: 6.44672	Sterimol/L: 20.6054

Surface and Volume Properties
Accessible surface: 625.836	Positive charged surface: 336.133	Negative charged surface: 289.703	Volume: 336.5
Hydrophobic surface: 533.347	Hydrophilic surface: 92.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.