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MMsINC code: MMs02865626

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

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

InChI:

InChI=1/C10H12ClNO2/c1-2-10(12,9(13)14)7-3-5-8(11)6-4-7/h3-6H,2,12H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0036 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.30891	SlogP: 2.3001	Reactive groups: 0

Topological Properties
Globularity: 0.195763	Sterimol/B1: 2.8849	Sterimol/B2: 2.96231	Sterimol/B3: 4.33046
Sterimol/B4: 4.77148	Sterimol/L: 12.1857

Surface and Volume Properties
Accessible surface: 396.114	Positive charged surface: 201.371	Negative charged surface: 194.744	Volume: 192.875
Hydrophobic surface: 261.536	Hydrophilic surface: 134.578

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

MMs02865627
PUBCHEM-ZINC02047932