MMsINC Database Search


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MMsINC code: MMs03154750

Type: Neutral
Formula: C₁₂H₁₃ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCC

InChI:

InChI=1/C12H13ClN2O/c1-2-5-14-12(16)11-7-8-6-9(13)3-4-10(8)15-11/h3-4,6-7,15H,2,5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.628 kcal/mol

Physical Properties
Molecular Weight: 236.702 g/mol	logS: -3.2371	SlogP: 2.9611	Reactive groups: 0

Topological Properties
Globularity: 0.0110932	Sterimol/B1: 2.37524	Sterimol/B2: 2.37554	Sterimol/B3: 3.82462
Sterimol/B4: 4.39381	Sterimol/L: 16.5285

Surface and Volume Properties
Accessible surface: 463.56	Positive charged surface: 248.086	Negative charged surface: 210.336	Volume: 222.25
Hydrophobic surface: 369.937	Hydrophilic surface: 93.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.