MMsINC Database Search


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MMsINC code: MMs02581876

Type: Neutral
Formula: C₁₆H₁₂ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCC)=O)cc1

InChI:

InChI=1/C16H12ClNO4/c1-3-21-16(20)10-7-12-14(19)11-6-9(17)4-5-13(11)22-15(12)18-8(10)2/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.328 kcal/mol

Physical Properties
Molecular Weight: 317.728 g/mol	logS: -4.81638	SlogP: 3.55682	Reactive groups: 0

Topological Properties
Globularity: 0.0127516	Sterimol/B1: 2.37554	Sterimol/B2: 2.38509	Sterimol/B3: 2.61596
Sterimol/B4: 7.83406	Sterimol/L: 16.5436

Surface and Volume Properties
Accessible surface: 533.955	Positive charged surface: 295.036	Negative charged surface: 238.919	Volume: 274
Hydrophobic surface: 421.875	Hydrophilic surface: 112.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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.