MMsINC Database Search


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MMsINC code: MMs01415726

Type: Neutral
Formula: C₁₆H₁₄ClNO₆

SMILES:

Clc1cc(C(OCCOc2ccc(OC)cc2)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14ClNO6/c1-22-12-3-5-13(6-4-12)23-8-9-24-16(19)14-10-11(17)2-7-15(14)18(20)21/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3826 kcal/mol

Physical Properties
Molecular Weight: 351.742 g/mol	logS: -5.18623	SlogP: 3.4926	Reactive groups: 0

Topological Properties
Globularity: 0.0481412	Sterimol/B1: 2.4337	Sterimol/B2: 4.66704	Sterimol/B3: 4.68319
Sterimol/B4: 5.82377	Sterimol/L: 17.7411

Surface and Volume Properties
Accessible surface: 599.901	Positive charged surface: 319.082	Negative charged surface: 280.819	Volume: 298.5
Hydrophobic surface: 489.338	Hydrophilic surface: 110.563

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.