MMsINC Database Search


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MMsINC code: MMs01410474

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C17H14ClNO5/c1-23-17(22)13-7-2-3-8-14(13)19-15(20)10-24-16(21)11-5-4-6-12(18)9-11/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.518 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.87906	SlogP: 2.9221	Reactive groups: 0

Topological Properties
Globularity: 0.0259474	Sterimol/B1: 1.98008	Sterimol/B2: 2.92111	Sterimol/B3: 4.06185
Sterimol/B4: 8.47484	Sterimol/L: 17.5192

Surface and Volume Properties
Accessible surface: 600.999	Positive charged surface: 334.206	Negative charged surface: 266.793	Volume: 305.125
Hydrophobic surface: 495.589	Hydrophilic surface: 105.41

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.