MMsINC Database Search


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MMsINC code: MMs01860798

Type: Neutral
Formula: C₂₀H₁₆ClFO₅

SMILES:

Clc1cccc(F)c1COc1cc2OC(=O)C(CC(OC)=O)=C(c2cc1)C

InChI:

InChI=1/C20H16ClFO5/c1-11-13-7-6-12(26-10-15-16(21)4-3-5-17(15)22)8-18(13)27-20(24)14(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)=89.5678 kcal/mol

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

Topological Properties
Globularity: 0.0545444	Sterimol/B1: 2.26897	Sterimol/B2: 3.11676	Sterimol/B3: 4.70012
Sterimol/B4: 5.83864	Sterimol/L: 20.3519

Surface and Volume Properties
Accessible surface: 623.34	Positive charged surface: 337.952	Negative charged surface: 285.388	Volume: 336.875
Hydrophobic surface: 525.999	Hydrophilic surface: 97.341

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.