MMsINC Database Search


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MMsINC code: MMs01974228

Type: Neutral
Formula: C₁₉H₁₉ClO₄

SMILES:

Clc1c(cc(OCC(Oc2ccc(cc2)C(=O)CC)=O)cc1C)C

InChI:

InChI=1/C19H19ClO4/c1-4-17(21)14-5-7-15(8-6-14)24-18(22)11-23-16-9-12(2)19(20)13(3)10-16/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6318 kcal/mol

Physical Properties
Molecular Weight: 346.81 g/mol	logS: -5.14503	SlogP: 4.53394	Reactive groups: 0

Topological Properties
Globularity: 0.0265539	Sterimol/B1: 2.94031	Sterimol/B2: 4.11087	Sterimol/B3: 4.27064
Sterimol/B4: 5.15745	Sterimol/L: 20.8968

Surface and Volume Properties
Accessible surface: 631.307	Positive charged surface: 356.899	Negative charged surface: 274.407	Volume: 325.875
Hydrophobic surface: 533.133	Hydrophilic surface: 98.174

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.