MMsINC Database Search


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MMsINC code: MMs02616387

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)CC(N)CC(O)=O

InChI:

InChI=1/C10H12ClNO2/c11-8-3-1-2-7(4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9171 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.72332	SlogP: 1.68447	Reactive groups: 0

Topological Properties
Globularity: 0.101666	Sterimol/B1: 2.43776	Sterimol/B2: 3.28382	Sterimol/B3: 3.45342
Sterimol/B4: 5.8971	Sterimol/L: 13.0749

Surface and Volume Properties
Accessible surface: 411.966	Positive charged surface: 217.694	Negative charged surface: 194.272	Volume: 194.75
Hydrophobic surface: 281.116	Hydrophilic surface: 130.85

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.