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ASINEX-ZINC02132108

MMsINC code: MMs00264098

Type: Ionized
Formula: C₁₉H₁₇ClN₃O₅-

SMILES:

Clc1cccc(NC(=O)CCC(=O)NNC(=O)c2ccccc2C(=O)[O-])c1C

InChI:

InChI=1/C19H18ClN3O5/c1-11-14(20)7-4-8-15(11)21-16(24)9-10-17(25)22-23-18(26)12-5-2-3-6-13(12)19(27)28/h2-8H,9-10H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.814 g/mol	logS: -4.70038	SlogP: 1.19182	Reactive groups: 0

Topological Properties
Globularity: 0.0406437	Sterimol/B1: 2.21302	Sterimol/B2: 3.23507	Sterimol/B3: 4.79035
Sterimol/B4: 6.09083	Sterimol/L: 21.351

Surface and Volume Properties
Accessible surface: 670.241	Positive charged surface: 325.696	Negative charged surface: 344.545	Volume: 354.25
Hydrophobic surface: 468.042	Hydrophilic surface: 202.199

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00264097
ASINEX-ZINC02132108