MMsINC Database Search


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MMsINC code: MMs00859706

Type: Neutral
Formula: C₂₂H₁₉ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COc1cc(cc2OC(=O)C3=C(c12)CCCC3)C

InChI:

InChI=1/C22H19ClO4/c1-13-10-19(26-12-18(24)14-6-8-15(23)9-7-14)21-16-4-2-3-5-17(16)22(25)27-20(21)11-13/h6-11H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.172 kcal/mol

Physical Properties
Molecular Weight: 382.843 g/mol	logS: -7.40459	SlogP: 5.15672	Reactive groups: 0

Topological Properties
Globularity: 0.0170187	Sterimol/B1: 2.13314	Sterimol/B2: 2.9483	Sterimol/B3: 2.96478
Sterimol/B4: 10.472	Sterimol/L: 18.141

Surface and Volume Properties
Accessible surface: 617.75	Positive charged surface: 345.983	Negative charged surface: 271.767	Volume: 351
Hydrophobic surface: 533.354	Hydrophilic surface: 84.396

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.