MMsINC Database Search


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MMsINC code: MMs01521726

Type: Neutral
Formula: C₁₅H₉Cl₂NO₆

SMILES:

Clc1c(OC(=O)c2cc(cc([N+](=O)[O-])c2)C(OC)=O)cccc1Cl

InChI:

InChI=1/C15H9Cl2NO6/c1-23-14(19)8-5-9(7-10(6-8)18(21)22)15(20)24-12-4-2-3-11(16)13(12)17/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0731 kcal/mol

Physical Properties
Molecular Weight: 370.144 g/mol	logS: -6.13948	SlogP: 3.9074	Reactive groups: 0

Topological Properties
Globularity: 0.0551831	Sterimol/B1: 2.36243	Sterimol/B2: 3.68058	Sterimol/B3: 4.8345
Sterimol/B4: 7.8897	Sterimol/L: 16.9878

Surface and Volume Properties
Accessible surface: 571.052	Positive charged surface: 240.241	Negative charged surface: 330.81	Volume: 292.125
Hydrophobic surface: 425.04	Hydrophilic surface: 146.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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.