MMsINC Database Search


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MMsINC code: MMs02215514

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1ccccc1NC(=O)NC(C)C

InChI:

InChI=1/C10H13ClN2O/c1-7(2)12-10(14)13-9-6-4-3-5-8(9)11/h3-7H,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1517 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.8169	SlogP: 2.8699	Reactive groups: 0

Topological Properties
Globularity: 0.0681321	Sterimol/B1: 2.53705	Sterimol/B2: 4.09831	Sterimol/B3: 4.43301
Sterimol/B4: 4.87186	Sterimol/L: 13.3345

Surface and Volume Properties
Accessible surface: 427.679	Positive charged surface: 240.048	Negative charged surface: 187.631	Volume: 200.375
Hydrophobic surface: 336.383	Hydrophilic surface: 91.296

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.