MMsINC Database Search


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MMsINC code: MMs02300894

Type: Neutral
Formula: C₁₁H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C1NC(CC1)C(O)=O

InChI:

InChI=1/C11H12ClNO2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8419 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -2.40789	SlogP: 2.3132	Reactive groups: 0

Topological Properties
Globularity: 0.119633	Sterimol/B1: 2.4718	Sterimol/B2: 3.12563	Sterimol/B3: 4.09808
Sterimol/B4: 4.99645	Sterimol/L: 14.3742

Surface and Volume Properties
Accessible surface: 420.664	Positive charged surface: 225.926	Negative charged surface: 194.738	Volume: 204.75
Hydrophobic surface: 311.495	Hydrophilic surface: 109.169

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.