MMsINC Database Search


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MMsINC code: MMs00434096

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₅-

SMILES:

Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C(/C(=O)NCCOC)\C#N

InChI:

InChI=1/C18H15ClN2O5/c1-25-7-6-21-17(22)12(10-20)8-13-3-5-16(26-13)11-2-4-15(19)14(9-11)18(23)24/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H,23,24)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8013 kcal/mol

Physical Properties
Molecular Weight: 373.772 g/mol	logS: -5.67732	SlogP: 1.63308	Reactive groups: 0

Topological Properties
Globularity: 0.0398231	Sterimol/B1: 2.34709	Sterimol/B2: 3.83785	Sterimol/B3: 5.02301
Sterimol/B4: 7.52974	Sterimol/L: 18.1807

Surface and Volume Properties
Accessible surface: 637.114	Positive charged surface: 337.559	Negative charged surface: 299.555	Volume: 328.5
Hydrophobic surface: 450.486	Hydrophilic surface: 186.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00434095
ASINEX-ZINC05006523