MMsINC Database Search


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MMsINC code: MMs00430001

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1ccccc1CN1C=C(C=C(NC(=O)COC)C1=O)C

InChI:

InChI=1/C16H17ClN2O3/c1-11-7-14(18-15(20)10-22-2)16(21)19(8-11)9-12-5-3-4-6-13(12)17/h3-8H,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.906 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.48425	SlogP: 2.4989	Reactive groups: 0

Topological Properties
Globularity: 0.0761125	Sterimol/B1: 2.03271	Sterimol/B2: 2.92083	Sterimol/B3: 4.09299
Sterimol/B4: 9.80605	Sterimol/L: 15.5991

Surface and Volume Properties
Accessible surface: 553.154	Positive charged surface: 353.315	Negative charged surface: 199.839	Volume: 294.75
Hydrophobic surface: 468.664	Hydrophilic surface: 84.49

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.