MMsINC Database Search


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MMsINC code: MMs00635732

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C17H16ClNO5/c1-22-17(21)11-23-13-8-6-12(7-9-13)19-16(20)10-24-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.842 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.62453	SlogP: 2.9093	Reactive groups: 1

Topological Properties
Globularity: 0.00929708	Sterimol/B1: 2.58661	Sterimol/B2: 3.13085	Sterimol/B3: 4.16289
Sterimol/B4: 4.81868	Sterimol/L: 22.1585

Surface and Volume Properties
Accessible surface: 624.586	Positive charged surface: 365.654	Negative charged surface: 258.931	Volume: 310.125
Hydrophobic surface: 519.08	Hydrophilic surface: 105.506

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.