MMsINC Database Search


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MMsINC code: MMs00768310

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

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

InChI:

InChI=1/C17H17ClN2O4/c1-11-9-13(18)5-8-15(11)23-10-16(21)24-20-17(19)12-3-6-14(22-2)7-4-12/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)=116.03 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.95019	SlogP: 2.89952	Reactive groups: 0

Topological Properties
Globularity: 0.00429079	Sterimol/B1: 2.11345	Sterimol/B2: 2.37716	Sterimol/B3: 2.51207
Sterimol/B4: 7.39553	Sterimol/L: 21.1472

Surface and Volume Properties
Accessible surface: 621.939	Positive charged surface: 366.603	Negative charged surface: 255.336	Volume: 313.75
Hydrophobic surface: 501.443	Hydrophilic surface: 120.496

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.