MMsINC Database Search


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MMsINC code: MMs01269331

Type: Neutral
Formula: C₁₆H₁₉ClO₄

SMILES:

Clc1ccc(cc1)C(=O)CCC(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C16H19ClO4/c1-16(2,3)14(19)10-21-15(20)9-8-13(18)11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4688 kcal/mol

Physical Properties
Molecular Weight: 310.777 g/mol	logS: -3.54011	SlogP: 3.4613	Reactive groups: 1

Topological Properties
Globularity: 0.0252538	Sterimol/B1: 2.93814	Sterimol/B2: 3.62409	Sterimol/B3: 3.62422
Sterimol/B4: 5.17379	Sterimol/L: 19.7085

Surface and Volume Properties
Accessible surface: 581.75	Positive charged surface: 315.486	Negative charged surface: 266.263	Volume: 293.5
Hydrophobic surface: 426.894	Hydrophilic surface: 154.856

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.