MMsINC Database Search


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MMsINC code: MMs00305663

Type: Ionized
Formula: C₁₆H₁₄ClNO₄-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4986 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -3.31595	SlogP: 0.89737	Reactive groups: 0

Topological Properties
Globularity: 0.105814	Sterimol/B1: 2.64888	Sterimol/B2: 4.09385	Sterimol/B3: 4.61383
Sterimol/B4: 5.27209	Sterimol/L: 16.1465

Surface and Volume Properties
Accessible surface: 533.723	Positive charged surface: 237.347	Negative charged surface: 296.376	Volume: 285.875
Hydrophobic surface: 352.23	Hydrophilic surface: 181.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs00305662
ASINEX-ZINC04124337