MMsINC Database Search


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MMsINC code: MMs01410838

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCCOc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1766 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -5.60977	SlogP: 3.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0424406	Sterimol/B1: 3.0405	Sterimol/B2: 3.27408	Sterimol/B3: 3.72162
Sterimol/B4: 6.63449	Sterimol/L: 16.3452

Surface and Volume Properties
Accessible surface: 579.793	Positive charged surface: 280.279	Negative charged surface: 299.513	Volume: 290.5
Hydrophobic surface: 479.457	Hydrophilic surface: 100.336

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.