MMsINC Database Search


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MMsINC code: MMs00764367

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(C)c(OCC(O\N=C(\N)/c2ccc(cc2)C)=O)cc1

InChI:

InChI=1/C17H17ClN2O3/c1-11-3-5-13(6-4-11)17(19)20-23-16(21)10-22-15-8-7-14(18)9-12(15)2/h3-9H,10H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.503 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.37373	SlogP: 3.19934	Reactive groups: 0

Topological Properties
Globularity: 0.0044518	Sterimol/B1: 2.37869	Sterimol/B2: 2.51241	Sterimol/B3: 3.32829
Sterimol/B4: 5.74551	Sterimol/L: 20.7012

Surface and Volume Properties
Accessible surface: 612.13	Positive charged surface: 330.551	Negative charged surface: 281.579	Volume: 308.125
Hydrophobic surface: 500.952	Hydrophilic surface: 111.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.