MMsINC Database Search


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MMsINC code: MMs01228962

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(OCC)=O)cc1

InChI:

InChI=1/C17H16ClNO4/c1-2-22-17(21)14-5-3-4-6-15(14)19-16(20)11-23-13-9-7-12(18)8-10-13/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)=86.2641 kcal/mol

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

Topological Properties
Globularity: 0.0221304	Sterimol/B1: 2.50421	Sterimol/B2: 2.5729	Sterimol/B3: 3.25131
Sterimol/B4: 9.1493	Sterimol/L: 18.2065

Surface and Volume Properties
Accessible surface: 600.028	Positive charged surface: 332.787	Negative charged surface: 267.24	Volume: 302.875
Hydrophobic surface: 503.784	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.