MMsINC Database Search


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MMsINC code: MMs02702949

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)-c1n(CC(OC)=O)c(cc1)CCC(O)=O

InChI:

InChI=1/C16H16ClNO4/c1-22-16(21)10-18-13(7-9-15(19)20)6-8-14(18)11-2-4-12(17)5-3-11/h2-6,8H,7,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2777 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -3.32546	SlogP: 3.26507	Reactive groups: 1

Topological Properties
Globularity: 0.0599668	Sterimol/B1: 2.29328	Sterimol/B2: 2.47625	Sterimol/B3: 3.89699
Sterimol/B4: 8.89528	Sterimol/L: 16.4442

Surface and Volume Properties
Accessible surface: 543.006	Positive charged surface: 299.819	Negative charged surface: 243.187	Volume: 292.125
Hydrophobic surface: 413.142	Hydrophilic surface: 129.864

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02702950
PUBCHEM-ZINC00559563