MMsINC Database Search


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MMsINC code: MMs01246207

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

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

InChI:

InChI=1/C17H16ClNO5/c1-22-14-8-4-13(5-9-14)19-16(20)10-24-17(21)11-23-15-6-2-12(18)3-7-15/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)=95.0628 kcal/mol

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

Topological Properties
Globularity: 0.00956028	Sterimol/B1: 2.53356	Sterimol/B2: 3.25593	Sterimol/B3: 3.41549
Sterimol/B4: 4.86592	Sterimol/L: 22.5979

Surface and Volume Properties
Accessible surface: 626.277	Positive charged surface: 361.357	Negative charged surface: 264.921	Volume: 310.375
Hydrophobic surface: 516.618	Hydrophilic surface: 109.659

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.