MMsINC Database Search


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MMsINC code: MMs01357778

Type: Neutral
Formula: C₁₈H₁₅ClO₄

SMILES:

Clc1ccccc1OCCOC(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C18H15ClO4/c1-12-13-6-2-4-8-15(13)23-17(12)18(20)22-11-10-21-16-9-5-3-7-14(16)19/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3927 kcal/mol

Physical Properties
Molecular Weight: 330.767 g/mol	logS: -6.10434	SlogP: 4.63042	Reactive groups: 0

Topological Properties
Globularity: 0.0407216	Sterimol/B1: 2.18685	Sterimol/B2: 3.77003	Sterimol/B3: 4.10409
Sterimol/B4: 7.67978	Sterimol/L: 17.3626

Surface and Volume Properties
Accessible surface: 591.301	Positive charged surface: 323.776	Negative charged surface: 261.598	Volume: 302.375
Hydrophobic surface: 547.967	Hydrophilic surface: 43.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.