MMsINC Database Search


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MMsINC code: MMs01521963

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(OCC(=O)Nc2ccccc2C(OCC)=O)ccc1

InChI:

InChI=1/C17H16ClNO4/c1-2-22-17(21)14-8-3-4-9-15(14)19-16(20)11-23-13-7-5-6-12(18)10-13/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.413 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.87492	SlogP: 3.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0236468	Sterimol/B1: 2.49343	Sterimol/B2: 2.57277	Sterimol/B3: 4.00919
Sterimol/B4: 9.14034	Sterimol/L: 17.0745

Surface and Volume Properties
Accessible surface: 600.3	Positive charged surface: 333.191	Negative charged surface: 267.109	Volume: 304.375
Hydrophobic surface: 504.056	Hydrophilic surface: 96.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.