MMsINC Database Search


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MMsINC code: MMs02360659

Type: Neutral
Formula: C₁₅H₁₂ClNO₆

SMILES:

Clc1cc(ccc1OCCOc1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C15H12ClNO6/c16-13-9-10(15(18)19)1-6-14(13)23-8-7-22-12-4-2-11(3-5-12)17(20)21/h1-6,9H,7-8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2712 kcal/mol

Physical Properties
Molecular Weight: 337.715 g/mol	logS: -4.7739	SlogP: 3.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0287576	Sterimol/B1: 2.25373	Sterimol/B2: 3.03946	Sterimol/B3: 4.5263
Sterimol/B4: 4.98536	Sterimol/L: 19.1455

Surface and Volume Properties
Accessible surface: 568.745	Positive charged surface: 265.699	Negative charged surface: 303.046	Volume: 280.875
Hydrophobic surface: 382.402	Hydrophilic surface: 186.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02360660
NCID-ZINC01745655