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ASINEX-ZINC05007671

MMsINC code: MMs00434964

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₅-

SMILES:

Clc1cc(ccc1C(=O)[O-])-c1oc(cc1)\C=C(/C(=O)NCCCOC)\C#N

InChI:

InChI=1/C19H17ClN2O5/c1-26-8-2-7-22-18(23)13(11-21)9-14-4-6-17(27-14)12-3-5-15(19(24)25)16(20)10-12/h3-6,9-10H,2,7-8H2,1H3,(H,22,23)(H,24,25)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6192 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.799 g/mol	logS: -5.87909	SlogP: 2.02318	Reactive groups: 0

Topological Properties
Globularity: 0.00644234	Sterimol/B1: 2.67097	Sterimol/B2: 2.77061	Sterimol/B3: 4.2297
Sterimol/B4: 7.51178	Sterimol/L: 21.2131

Surface and Volume Properties
Accessible surface: 665.689	Positive charged surface: 356.466	Negative charged surface: 309.223	Volume: 348.25
Hydrophobic surface: 475.839	Hydrophilic surface: 189.85

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

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Parent related molecule:

MMs00434963
ASINEX-ZINC05007671