MMsINC Database Search


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MMsINC code: MMs00442739

Type: Neutral
Formula: C₉H₁₀ClNO

SMILES:

Clc1c2c(NCCC2)c(O)cc1

InChI:

InChI=1/C9H10ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h3-4,11-12H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.824 kcal/mol

Physical Properties
Molecular Weight: 183.638 g/mol	logS: -1.93932	SlogP: 2.40367	Reactive groups: 0

Topological Properties
Globularity: 0.0821646	Sterimol/B1: 2.80342	Sterimol/B2: 3.04654	Sterimol/B3: 3.99276
Sterimol/B4: 5.59914	Sterimol/L: 9.99635

Surface and Volume Properties
Accessible surface: 355.397	Positive charged surface: 221.892	Negative charged surface: 133.505	Volume: 166.75
Hydrophobic surface: 272.767	Hydrophilic surface: 82.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.