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AURORAFEINCHEMIE-ZINC05302804

MMsINC code: MMs00473567

Type: Ionized
Formula: C₁₆H₁₇ClN₃O₄-

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NCCC(=O)[O-])C

InChI:

InChI=1/C16H18ClN3O4/c1-9(15(23)18-6-5-14(21)22)19-16(24)13-8-10-7-11(17)3-4-12(10)20(13)2/h3-4,7-9H,5-6H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9217 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.782 g/mol	logS: -3.24012	SlogP: 0.5654	Reactive groups: 0

Topological Properties
Globularity: 0.0280558	Sterimol/B1: 2.41527	Sterimol/B2: 2.66035	Sterimol/B3: 4.5066
Sterimol/B4: 7.4409	Sterimol/L: 19.453

Surface and Volume Properties
Accessible surface: 607.924	Positive charged surface: 317.953	Negative charged surface: 284.644	Volume: 313.5
Hydrophobic surface: 414.973	Hydrophilic surface: 192.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00473566
AURORAFEINCHEMIE-ZINC05302804