MMsINC Database Search


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MMsINC code: MMs00280092

Type: Neutral
Formula: C₁₃H₁₄ClNO₂

SMILES:

ClC1=CC(Oc2c1ccc(N(CC)CC)c2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5702 kcal/mol

Physical Properties
Molecular Weight: 251.713 g/mol	logS: -4.18366	SlogP: 3.0315	Reactive groups: 0

Topological Properties
Globularity: 0.070986	Sterimol/B1: 2.21831	Sterimol/B2: 2.71134	Sterimol/B3: 3.94226
Sterimol/B4: 6.52722	Sterimol/L: 12.4046

Surface and Volume Properties
Accessible surface: 457.895	Positive charged surface: 248.037	Negative charged surface: 209.858	Volume: 237.375
Hydrophobic surface: 331.518	Hydrophilic surface: 126.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.