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MMsINC code: MMs03039401

Type: Neutral
Formula: C₁₁H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(N)(C(O)=O)C1CC1

InChI:

InChI=1/C11H12ClNO2/c12-9-5-3-8(4-6-9)11(13,10(14)15)7-1-2-7/h3-7H,1-2,13H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8893 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -2.40864	SlogP: 2.3001	Reactive groups: 0

Topological Properties
Globularity: 0.264987	Sterimol/B1: 2.4892	Sterimol/B2: 3.2097	Sterimol/B3: 4.81404
Sterimol/B4: 4.85759	Sterimol/L: 12.2681

Surface and Volume Properties
Accessible surface: 410.315	Positive charged surface: 205.337	Negative charged surface: 204.978	Volume: 206.75
Hydrophobic surface: 265.208	Hydrophilic surface: 145.107

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

MMs03039402
PUBCHEM-ZINC03677386