MMsINC Database Search


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MMsINC code: MMs00020678

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

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

InChI:

InChI=1/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2713 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -1.66185	SlogP: 1.91	Reactive groups: 0

Topological Properties
Globularity: 0.110875	Sterimol/B1: 2.4147	Sterimol/B2: 3.15241	Sterimol/B3: 3.38687
Sterimol/B4: 5.88962	Sterimol/L: 12.1292

Surface and Volume Properties
Accessible surface: 381.705	Positive charged surface: 187.335	Negative charged surface: 194.369	Volume: 178.75
Hydrophobic surface: 246.002	Hydrophilic surface: 135.703

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.