MMsINC Database Search


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MMsINC code: MMs01412314

Type: Neutral
Formula: C₁₄H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)c2cc(oc2C)C)ccc1OC

InChI:

InChI=1/C14H14ClNO3/c1-8-6-11(9(2)19-8)14(17)16-10-4-5-13(18-3)12(15)7-10/h4-7H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4905 kcal/mol

Physical Properties
Molecular Weight: 279.723 g/mol	logS: -4.36497	SlogP: 3.81074	Reactive groups: 0

Topological Properties
Globularity: 0.0240721	Sterimol/B1: 2.26868	Sterimol/B2: 3.0244	Sterimol/B3: 3.17437
Sterimol/B4: 6.57225	Sterimol/L: 16.578

Surface and Volume Properties
Accessible surface: 512.923	Positive charged surface: 290.721	Negative charged surface: 222.202	Volume: 254.625
Hydrophobic surface: 467.318	Hydrophilic surface: 45.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.