MMsINC Database Search


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MMsINC code: MMs01627457

Type: Neutral
Formula: C₁₆H₁₅ClO₄

SMILES:

Clc1ccc(cc1OC(=O)c1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C16H15ClO4/c1-10-4-6-12(17)14(8-10)21-16(18)11-5-7-13(19-2)15(9-11)20-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2946 kcal/mol

Physical Properties
Molecular Weight: 306.745 g/mol	logS: -4.80791	SlogP: 3.88482	Reactive groups: 0

Topological Properties
Globularity: 0.0795196	Sterimol/B1: 2.39145	Sterimol/B2: 3.82513	Sterimol/B3: 5.67717
Sterimol/B4: 6.73097	Sterimol/L: 16.133

Surface and Volume Properties
Accessible surface: 547.169	Positive charged surface: 341.55	Negative charged surface: 205.62	Volume: 279.375
Hydrophobic surface: 502.952	Hydrophilic surface: 44.217

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.