MMsINC Database Search


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MMsINC code: MMs02570396

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(NC(=O)c2ccc(OCC(OCCOC)=O)cc2)cc1

InChI:

InChI=1/C18H18ClNO5/c1-23-10-11-24-17(21)12-25-16-8-2-13(3-9-16)18(22)20-15-6-4-14(19)5-7-15/h2-9H,10-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9969 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.69035	SlogP: 3.1607	Reactive groups: 1

Topological Properties
Globularity: 0.0133099	Sterimol/B1: 2.17575	Sterimol/B2: 2.44198	Sterimol/B3: 3.60434
Sterimol/B4: 7.42567	Sterimol/L: 22.7754

Surface and Volume Properties
Accessible surface: 653.407	Positive charged surface: 393.154	Negative charged surface: 260.253	Volume: 328.625
Hydrophobic surface: 556.739	Hydrophilic surface: 96.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.