MMsINC Database Search


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MMsINC code: MMs00055970

Type: Neutral
Formula: C₁₄H₁₅ClO₄

SMILES:

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

InChI:

InChI=1/C14H15ClO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0409 kcal/mol

Physical Properties
Molecular Weight: 282.723 g/mol	logS: -3.13657	SlogP: 2.6811	Reactive groups: 0

Topological Properties
Globularity: 0.0687433	Sterimol/B1: 2.4197	Sterimol/B2: 3.07672	Sterimol/B3: 3.29856
Sterimol/B4: 7.66392	Sterimol/L: 15.9904

Surface and Volume Properties
Accessible surface: 523.631	Positive charged surface: 276.937	Negative charged surface: 246.693	Volume: 258.625
Hydrophobic surface: 422.066	Hydrophilic surface: 101.565

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.