MMsINC Database Search


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MMsINC code: MMs00605759

Type: Neutral
Formula: C₁₅H₁₀ClNO₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(Oc1ccc(cc1OC)C=O)=O

InChI:

InChI=1/C15H10ClNO6/c1-22-14-6-9(8-18)2-5-13(14)23-15(19)11-4-3-10(17(20)21)7-12(11)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.221 kcal/mol

Physical Properties
Molecular Weight: 335.699 g/mol	logS: -5.07995	SlogP: 3.2885	Reactive groups: 1

Topological Properties
Globularity: 0.0712229	Sterimol/B1: 2.35473	Sterimol/B2: 3.43938	Sterimol/B3: 5.2209
Sterimol/B4: 7.23699	Sterimol/L: 16.845

Surface and Volume Properties
Accessible surface: 545.197	Positive charged surface: 268.624	Negative charged surface: 276.573	Volume: 273.25
Hydrophobic surface: 378.155	Hydrophilic surface: 167.042

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.