MMsINC Database Search


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MMsINC code: MMs00305662

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

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

InChI:

InChI=1/C16H16ClNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4124 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -2.79505	SlogP: 3.56677	Reactive groups: 0

Topological Properties
Globularity: 0.0791073	Sterimol/B1: 3.25674	Sterimol/B2: 3.38335	Sterimol/B3: 5.14127
Sterimol/B4: 6.18592	Sterimol/L: 16.4589

Surface and Volume Properties
Accessible surface: 541.723	Positive charged surface: 270.537	Negative charged surface: 271.186	Volume: 289.125
Hydrophobic surface: 343.662	Hydrophilic surface: 198.061

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00305663
ASINEX-ZINC04124337