MMsINC Database Search


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MMsINC code: MMs02571314

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(OCC)cc2)=O)cc1

InChI:

InChI=1/C18H18ClNO5/c1-2-23-15-9-5-14(6-10-15)20-17(21)11-25-18(22)12-24-16-7-3-13(19)4-8-16/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8815 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.95174	SlogP: 3.2994	Reactive groups: 1

Topological Properties
Globularity: 0.00891243	Sterimol/B1: 2.66175	Sterimol/B2: 3.12814	Sterimol/B3: 3.15755
Sterimol/B4: 5.32135	Sterimol/L: 23.775

Surface and Volume Properties
Accessible surface: 663.758	Positive charged surface: 378.806	Negative charged surface: 284.952	Volume: 327.5
Hydrophobic surface: 531.985	Hydrophilic surface: 131.773

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.