MMsINC Database Search


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MMsINC code: MMs00178212

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccccc1-c1onc(c1)C(=O)N1CCCC1

InChI:

InChI=1/C14H13ClN2O2/c15-11-6-2-1-5-10(11)13-9-12(16-19-13)14(18)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1252 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.90614	SlogP: 3.231	Reactive groups: 0

Topological Properties
Globularity: 0.0290152	Sterimol/B1: 2.60372	Sterimol/B2: 2.91485	Sterimol/B3: 3.53683
Sterimol/B4: 5.63453	Sterimol/L: 16.0891

Surface and Volume Properties
Accessible surface: 493.402	Positive charged surface: 281.941	Negative charged surface: 211.461	Volume: 252
Hydrophobic surface: 436.135	Hydrophilic surface: 57.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.