MMsINC Database Search


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MMsINC code: MMs00104914

Type: Neutral
Formula: C₁₄H₁₂ClNO₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(O)cc2)cc1

InChI:

InChI=1/C14H12ClNO3/c15-10-1-7-13(8-2-10)19-9-14(18)16-11-3-5-12(17)6-4-11/h1-8,17H,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.023 kcal/mol

Physical Properties
Molecular Weight: 277.707 g/mol	logS: -3.80403	SlogP: 3.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0130744	Sterimol/B1: 2.1263	Sterimol/B2: 3.0049	Sterimol/B3: 3.02489
Sterimol/B4: 4.63477	Sterimol/L: 18.1673

Surface and Volume Properties
Accessible surface: 511.504	Positive charged surface: 263.707	Negative charged surface: 247.797	Volume: 247.875
Hydrophobic surface: 407.213	Hydrophilic surface: 104.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.