MMsINC Database Search


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MMsINC code: MMs00647107

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccccc1C1=COc2c(ccc(OCC(OCC)=O)c2)C1=O

InChI:

InChI=1/C19H15ClO5/c1-2-23-18(21)11-24-12-7-8-14-17(9-12)25-10-15(19(14)22)13-5-3-4-6-16(13)20/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3384 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -5.77933	SlogP: 3.8981	Reactive groups: 1

Topological Properties
Globularity: 0.0198574	Sterimol/B1: 2.96893	Sterimol/B2: 3.09186	Sterimol/B3: 4.28747
Sterimol/B4: 4.54835	Sterimol/L: 21.366

Surface and Volume Properties
Accessible surface: 608.742	Positive charged surface: 329.513	Negative charged surface: 279.228	Volume: 319
Hydrophobic surface: 506.733	Hydrophilic surface: 102.009

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.