MMsINC Database Search


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MMsINC code: MMs01399660

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCCC(OC)=O

InChI:

InChI=1/C16H17ClN2O4/c1-10-14(16(21)18-9-5-8-13(20)22-2)15(19-23-10)11-6-3-4-7-12(11)17/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3519 kcal/mol

Physical Properties
Molecular Weight: 336.775 g/mol	logS: -4.11208	SlogP: 2.98642	Reactive groups: 1

Topological Properties
Globularity: 0.0942235	Sterimol/B1: 2.22675	Sterimol/B2: 4.01945	Sterimol/B3: 4.60988
Sterimol/B4: 10.3098	Sterimol/L: 15.678

Surface and Volume Properties
Accessible surface: 599.065	Positive charged surface: 348.545	Negative charged surface: 250.52	Volume: 305.75
Hydrophobic surface: 505.177	Hydrophilic surface: 93.888

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.