MMsINC Database Search


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MMsINC code: MMs00599700

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H12ClNO3/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-6-8-11(16)9-7-10/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9176 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -4.47089	SlogP: 3.3789	Reactive groups: 0

Topological Properties
Globularity: 0.0340851	Sterimol/B1: 2.03584	Sterimol/B2: 2.37729	Sterimol/B3: 3.12674
Sterimol/B4: 8.97976	Sterimol/L: 14.8635

Surface and Volume Properties
Accessible surface: 507.032	Positive charged surface: 277.944	Negative charged surface: 229.088	Volume: 259.875
Hydrophobic surface: 448.07	Hydrophilic surface: 58.962

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.