MMsINC Database Search


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MMsINC code: MMs00693481

Type: Neutral
Formula: C₁₈H₁₃ClO₅

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OCC(OC)=O)cc2

InChI:

InChI=1/C18H13ClO5/c1-22-17(20)10-23-14-7-4-12-8-15(18(21)24-16(12)9-14)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8797 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -5.74133	SlogP: 3.3514	Reactive groups: 1

Topological Properties
Globularity: 0.0202349	Sterimol/B1: 3.03104	Sterimol/B2: 3.16497	Sterimol/B3: 3.60665
Sterimol/B4: 4.13693	Sterimol/L: 21.169

Surface and Volume Properties
Accessible surface: 593.895	Positive charged surface: 320.771	Negative charged surface: 273.124	Volume: 300.375
Hydrophobic surface: 482.619	Hydrophilic surface: 111.276

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.