MMsINC Database Search


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MMsINC code: MMs03117287

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2ccc(OCC=C)cc2)cc1

InChI:

InChI=1/C18H17ClN2O3/c1-2-11-23-16-7-3-14(4-8-16)12-20-21-18(22)13-24-17-9-5-15(19)6-10-17/h2-10,12H,1,11,13H2,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.156 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.89587	SlogP: 3.4339	Reactive groups: 0

Topological Properties
Globularity: 0.00431958	Sterimol/B1: 2.1116	Sterimol/B2: 2.43892	Sterimol/B3: 3.10322
Sterimol/B4: 6.82604	Sterimol/L: 23.7551

Surface and Volume Properties
Accessible surface: 646.522	Positive charged surface: 346.248	Negative charged surface: 300.273	Volume: 322.25
Hydrophobic surface: 485.736	Hydrophilic surface: 160.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.