MMsINC Database Search


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MMsINC code: MMs00832177

Type: Neutral
Formula: C₁₃H₁₃ClN₂O

SMILES:

Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)N

InChI:

InChI=1/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7737 kcal/mol

Physical Properties
Molecular Weight: 248.713 g/mol	logS: -3.651	SlogP: 2.72647	Reactive groups: 0

Topological Properties
Globularity: 0.0469803	Sterimol/B1: 2.76178	Sterimol/B2: 2.96653	Sterimol/B3: 3.24068
Sterimol/B4: 5.55167	Sterimol/L: 13.3933

Surface and Volume Properties
Accessible surface: 438.658	Positive charged surface: 249.77	Negative charged surface: 183.077	Volume: 225.75
Hydrophobic surface: 326.46	Hydrophilic surface: 112.198

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