MMsINC Database Search


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MMsINC code: MMs01444997

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H13ClN2O6/c1-24-14-7-6-10(8-13(14)19(22)23)16(21)25-9-15(20)18-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.742 kcal/mol

Physical Properties
Molecular Weight: 364.741 g/mol	logS: -5.33794	SlogP: 3.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0114318	Sterimol/B1: 1.969	Sterimol/B2: 2.94752	Sterimol/B3: 2.97012
Sterimol/B4: 7.25085	Sterimol/L: 18.3567

Surface and Volume Properties
Accessible surface: 597.28	Positive charged surface: 305.575	Negative charged surface: 291.705	Volume: 304
Hydrophobic surface: 438.3	Hydrophilic surface: 158.98

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.