MMsINC Database Search


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MMsINC code: MMs03294692

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)NC(CO)C

InChI:

InChI=1/C10H12ClNO2/c1-7(6-13)12-10(14)8-3-2-4-9(11)5-8/h2-5,7,13H,6H2,1H3,(H,12,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5376 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.38997	SlogP: 1.4506	Reactive groups: 0

Topological Properties
Globularity: 0.0605011	Sterimol/B1: 2.22621	Sterimol/B2: 2.79035	Sterimol/B3: 4.19541
Sterimol/B4: 6.15145	Sterimol/L: 12.2925

Surface and Volume Properties
Accessible surface: 427.448	Positive charged surface: 236.11	Negative charged surface: 191.338	Volume: 197.625
Hydrophobic surface: 326.41	Hydrophilic surface: 101.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.