MMsINC Database Search


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MMsINC code: MMs00940913

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)CNCC(O)=O

InChI:

InChI=1/C9H10ClNO2/c10-8-3-1-7(2-4-8)5-11-6-9(12)13/h1-4,11H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.646 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -1.85551	SlogP: 1.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0914418	Sterimol/B1: 2.46862	Sterimol/B2: 2.87716	Sterimol/B3: 3.91971
Sterimol/B4: 4.82334	Sterimol/L: 14.1409

Surface and Volume Properties
Accessible surface: 404.67	Positive charged surface: 214.591	Negative charged surface: 190.079	Volume: 180.375
Hydrophobic surface: 281.234	Hydrophilic surface: 123.436

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

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.