MMsINC Database Search


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MMsINC code: MMs00777152

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(=N/OC(=O)COc1ccc(cc1)CC)/N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.256 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.72848	SlogP: 3.14487	Reactive groups: 0

Topological Properties
Globularity: 0.0095251	Sterimol/B1: 2.03012	Sterimol/B2: 3.58161	Sterimol/B3: 3.73004
Sterimol/B4: 4.63187	Sterimol/L: 21.6556

Surface and Volume Properties
Accessible surface: 616.833	Positive charged surface: 337.614	Negative charged surface: 279.219	Volume: 306
Hydrophobic surface: 475.63	Hydrophilic surface: 141.203

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.