MMsINC Database Search


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MMsINC code: MMs03481187

Type: Neutral
Formula: C₁₆H₁₂ClNO₄

SMILES:

Clc1ccccc1C(OC(OC)=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C16H12ClNO4/c1-20-16(19)22-14(10-6-2-3-7-11(10)17)15-18-12-8-4-5-9-13(12)21-15/h2-9,14H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3762 kcal/mol

Physical Properties
Molecular Weight: 317.728 g/mol	logS: -4.80745	SlogP: 4.4491	Reactive groups: 0

Topological Properties
Globularity: 0.148546	Sterimol/B1: 2.19433	Sterimol/B2: 3.99178	Sterimol/B3: 4.85441
Sterimol/B4: 9.28397	Sterimol/L: 14.4079

Surface and Volume Properties
Accessible surface: 545.066	Positive charged surface: 304.862	Negative charged surface: 240.204	Volume: 277.5
Hydrophobic surface: 467.432	Hydrophilic surface: 77.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.