MMsINC Database Search


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MMsINC code: MMs02823280

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(CCN)C(O)=O

InChI:

InChI=1/C10H12ClNO2/c11-8-3-1-7(2-4-8)9(5-6-12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7544 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.91773	SlogP: 1.857	Reactive groups: 0

Topological Properties
Globularity: 0.179134	Sterimol/B1: 2.49664	Sterimol/B2: 3.64265	Sterimol/B3: 4.25435
Sterimol/B4: 5.09215	Sterimol/L: 13.2649

Surface and Volume Properties
Accessible surface: 407.65	Positive charged surface: 232.899	Negative charged surface: 174.751	Volume: 193.75
Hydrophobic surface: 263.014	Hydrophilic surface: 144.636

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.