MMsINC Database Search


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MMsINC code: MMs02858198

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

Clc1c2c(ccc1CC(N)C(O)=O)cccc2

InChI:

InChI=1/C13H12ClNO2/c14-12-9(7-11(15)13(16)17)6-5-8-3-1-2-4-10(8)12/h1-6,11H,7,15H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5038 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -3.71928	SlogP: 2.44757	Reactive groups: 0

Topological Properties
Globularity: 0.0402003	Sterimol/B1: 2.77183	Sterimol/B2: 3.23246	Sterimol/B3: 4.26858
Sterimol/B4: 4.44325	Sterimol/L: 14.1004

Surface and Volume Properties
Accessible surface: 433.602	Positive charged surface: 211.47	Negative charged surface: 211.906	Volume: 221.875
Hydrophobic surface: 305.575	Hydrophilic surface: 128.027

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.