MMsINC Database Search


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MMsINC code: MMs01410194

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1cc(ccc1)C(OCC(=O)c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H15ClO5/c1-21-15-7-6-11(9-16(15)22-2)14(19)10-23-17(20)12-4-3-5-13(18)8-12/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3668 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.70091	SlogP: 3.3969	Reactive groups: 0

Topological Properties
Globularity: 0.0058439	Sterimol/B1: 1.969	Sterimol/B2: 2.37335	Sterimol/B3: 2.38037
Sterimol/B4: 7.53273	Sterimol/L: 18.2774

Surface and Volume Properties
Accessible surface: 596.252	Positive charged surface: 353.579	Negative charged surface: 242.673	Volume: 301
Hydrophobic surface: 504.234	Hydrophilic surface: 92.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.