MMsINC Database Search


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MMsINC code: MMs03435533

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

Clc1cc(ccc1)CCNC(=O)C

InChI:

InChI=1/C10H12ClNO/c1-8(13)12-6-5-9-3-2-4-10(11)7-9/h2-4,7H,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3675 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.33413	SlogP: 2.01857	Reactive groups: 0

Topological Properties
Globularity: 0.0637946	Sterimol/B1: 3.23825	Sterimol/B2: 3.42263	Sterimol/B3: 3.73287
Sterimol/B4: 4.62577	Sterimol/L: 13.486

Surface and Volume Properties
Accessible surface: 413.524	Positive charged surface: 218.28	Negative charged surface: 195.245	Volume: 189.375
Hydrophobic surface: 357.697	Hydrophilic surface: 55.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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.