MMsINC Database Search


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MMsINC code: MMs02673213

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(ccc1OCc1ccccc1)CC(=O)NCC(O)=O

InChI:

InChI=1/C17H16ClNO4/c18-14-8-13(9-16(20)19-10-17(21)22)6-7-15(14)23-11-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5839 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.14089	SlogP: 2.92867	Reactive groups: 0

Topological Properties
Globularity: 0.0372887	Sterimol/B1: 3.52235	Sterimol/B2: 3.8204	Sterimol/B3: 4.33323
Sterimol/B4: 4.76639	Sterimol/L: 20.324

Surface and Volume Properties
Accessible surface: 604.631	Positive charged surface: 332.325	Negative charged surface: 272.306	Volume: 303.375
Hydrophobic surface: 448.952	Hydrophilic surface: 155.679

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02673214
PUBCHEM-ZINC00395736