MMsINC Database Search


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MMsINC code: MMs01756221

Type: Neutral
Formula: C₂₂H₁₉ClO₄

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OC(C(=O)c1ccccc1)C)=O

InChI:

InChI=1/C22H19ClO4/c1-13(21(24)14-7-3-2-4-8-14)26-20-12-19-17(11-18(20)23)15-9-5-6-10-16(15)22(25)27-19/h2-4,7-8,11-13H,5-6,9-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.324 kcal/mol

Physical Properties
Molecular Weight: 382.843 g/mol	logS: -7.25788	SlogP: 5.2368	Reactive groups: 0

Topological Properties
Globularity: 0.040361	Sterimol/B1: 2.06411	Sterimol/B2: 5.39444	Sterimol/B3: 5.44069
Sterimol/B4: 5.64638	Sterimol/L: 18.5634

Surface and Volume Properties
Accessible surface: 618.984	Positive charged surface: 331.402	Negative charged surface: 287.582	Volume: 348.375
Hydrophobic surface: 508.309	Hydrophilic surface: 110.675

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

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.