MMsINC Database Search


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MMsINC code: MMs03462009

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1cc(C)c(OCC(=O)NNC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C18H17ClN2O3/c1-13-11-15(19)8-9-16(13)24-12-18(23)21-20-17(22)10-7-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,22)(H,21,23)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3095 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -5.0608	SlogP: 2.88802	Reactive groups: 0

Topological Properties
Globularity: 0.00238802	Sterimol/B1: 2.02419	Sterimol/B2: 2.37782	Sterimol/B3: 2.51218
Sterimol/B4: 6.72372	Sterimol/L: 22.1978

Surface and Volume Properties
Accessible surface: 628.704	Positive charged surface: 316.285	Negative charged surface: 312.42	Volume: 320.25
Hydrophobic surface: 512.141	Hydrophilic surface: 116.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.