MMsINC Database Search


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MMsINC code: MMs01058769

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1cc(NCc2c([O-])c([nH+]cc2CO)C)ccc1

InChI:

InChI=1/C14H15ClN2O2/c1-9-14(19)13(10(8-18)6-16-9)7-17-12-4-2-3-11(15)5-12/h2-6,17-19H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7007 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -2.38391	SlogP: 3.24352	Reactive groups: 0

Topological Properties
Globularity: 0.102464	Sterimol/B1: 2.34126	Sterimol/B2: 3.88573	Sterimol/B3: 4.63549
Sterimol/B4: 8.0607	Sterimol/L: 14.1891

Surface and Volume Properties
Accessible surface: 505.053	Positive charged surface: 291.385	Negative charged surface: 213.668	Volume: 257.125
Hydrophobic surface: 362.797	Hydrophilic surface: 142.256

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.