MMsINC Database Search


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MMsINC code: MMs00477815

Type: Neutral
Formula: C₁₃H₁₄ClNO₂

SMILES:

Clc1cc2c(NC(=O)C(CCCC)=C2O)cc1

InChI:

InChI=1/C13H14ClNO2/c1-2-3-4-9-12(16)10-7-8(14)5-6-11(10)15-13(9)17/h5-7H,2-4H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9436 kcal/mol

Physical Properties
Molecular Weight: 251.713 g/mol	logS: -4.18617	SlogP: 3.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0601566	Sterimol/B1: 2.12828	Sterimol/B2: 4.18868	Sterimol/B3: 4.26373
Sterimol/B4: 4.60741	Sterimol/L: 14.822

Surface and Volume Properties
Accessible surface: 460.272	Positive charged surface: 259.059	Negative charged surface: 201.213	Volume: 230.625
Hydrophobic surface: 342.783	Hydrophilic surface: 117.489

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