MMsINC Database Search


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MMsINC code: MMs01724807

Type: Ionized
Formula: C₁₃H₁₃ClNO₂-

SMILES:

Clc1cc(ccc1N1CC=CC1)C(C(=O)[O-])C

InChI:

InChI=1/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4075 kcal/mol

Physical Properties
Molecular Weight: 250.705 g/mol	logS: -3.19433	SlogP: 1.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0648654	Sterimol/B1: 2.34827	Sterimol/B2: 3.97977	Sterimol/B3: 4.71728
Sterimol/B4: 5.35397	Sterimol/L: 13.5483

Surface and Volume Properties
Accessible surface: 453.588	Positive charged surface: 243.822	Negative charged surface: 209.766	Volume: 234.5
Hydrophobic surface: 301.875	Hydrophilic surface: 151.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01724806
FDA-ZINC00000646