MMsINC Database Search


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MMsINC code: MMs01058768

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1cccc(NCc2c([O-])c([nH+]cc2CO)C)c1C

InChI:

InChI=1/C15H17ClN2O2/c1-9-13(16)4-3-5-14(9)18-7-12-11(8-19)6-17-10(2)15(12)20/h3-6,18-20H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1452 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -2.54438	SlogP: 3.55194	Reactive groups: 0

Topological Properties
Globularity: 0.160906	Sterimol/B1: 2.24776	Sterimol/B2: 3.78328	Sterimol/B3: 6.31842
Sterimol/B4: 6.5832	Sterimol/L: 14.1384

Surface and Volume Properties
Accessible surface: 521.988	Positive charged surface: 309.502	Negative charged surface: 212.486	Volume: 274
Hydrophobic surface: 387.205	Hydrophilic surface: 134.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.