MMsINC Database Search


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MMsINC code: MMs02999976

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)C(OC1=CC(=O)Nc2c1cc(cc2)C)=O

InChI:

InChI=1/C17H12ClNO3/c1-10-2-7-14-13(8-10)15(9-16(20)19-14)22-17(21)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5811 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.57349	SlogP: 3.79842	Reactive groups: 0

Topological Properties
Globularity: 0.0721776	Sterimol/B1: 2.10929	Sterimol/B2: 3.18057	Sterimol/B3: 4.0909
Sterimol/B4: 9.21791	Sterimol/L: 15.5244

Surface and Volume Properties
Accessible surface: 529.234	Positive charged surface: 251.67	Negative charged surface: 277.565	Volume: 278.125
Hydrophobic surface: 429.59	Hydrophilic surface: 99.644

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.