MMsINC Database Search


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MMsINC code: MMs02176062

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1cc(Cc2c3c(cnc2)c(O)c(OC)cc3)c(O)cc1

InChI:

InChI=1/C17H14ClNO3/c1-22-16-5-3-13-11(8-19-9-14(13)17(16)21)6-10-7-12(18)2-4-15(10)20/h2-5,7-9,20-21H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1666 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -3.86832	SlogP: 3.89877	Reactive groups: 0

Topological Properties
Globularity: 0.0974474	Sterimol/B1: 3.32335	Sterimol/B2: 3.72429	Sterimol/B3: 4.20783
Sterimol/B4: 7.16999	Sterimol/L: 13.7431

Surface and Volume Properties
Accessible surface: 525.025	Positive charged surface: 325.919	Negative charged surface: 188.286	Volume: 283
Hydrophobic surface: 422.072	Hydrophilic surface: 102.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.