MMsINC Database Search


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MMsINC code: MMs03023336

Type: Neutral
Formula: C₉H₁₀ClNO

SMILES:

Clc1ccc(cc1)C(=O)C(N)C

InChI:

InChI=1/C9H10ClNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6H,11H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4665 kcal/mol

Physical Properties
Molecular Weight: 183.638 g/mol	logS: -2.44265	SlogP: 1.8699	Reactive groups: 0

Topological Properties
Globularity: 0.089104	Sterimol/B1: 2.30457	Sterimol/B2: 2.9518	Sterimol/B3: 3.71582
Sterimol/B4: 4.74125	Sterimol/L: 12.1205

Surface and Volume Properties
Accessible surface: 374.288	Positive charged surface: 186.887	Negative charged surface: 187.401	Volume: 172
Hydrophobic surface: 262.556	Hydrophilic surface: 111.732

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

MMs03023337
PUBCHEM-ZINC03616814