MMsINC Database Search


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MMsINC code: MMs01473290

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1ccccc1OCCOC(=O)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C16H14ClNO5/c1-11-5-4-6-12(15(11)18(20)21)16(19)23-10-9-22-14-8-3-2-7-13(14)17/h2-8H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4327 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -5.29632	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0446742	Sterimol/B1: 3.31065	Sterimol/B2: 4.19678	Sterimol/B3: 4.3142
Sterimol/B4: 4.76408	Sterimol/L: 17.0155

Surface and Volume Properties
Accessible surface: 575.652	Positive charged surface: 281.578	Negative charged surface: 294.074	Volume: 294.75
Hydrophobic surface: 482.198	Hydrophilic surface: 93.454

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.