MMsINC Database Search


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MMsINC code: MMs02361950

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCc1ccccc1C(OCC)=O

InChI:

InChI=1/C16H14ClNO5/c1-2-22-16(19)13-6-4-3-5-11(13)10-23-15-8-7-12(18(20)21)9-14(15)17/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3972 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -5.43662	SlogP: 4.2703	Reactive groups: 0

Topological Properties
Globularity: 0.00867124	Sterimol/B1: 2.37813	Sterimol/B2: 2.38136	Sterimol/B3: 2.56504
Sterimol/B4: 8.91183	Sterimol/L: 16.507

Surface and Volume Properties
Accessible surface: 568.108	Positive charged surface: 274.19	Negative charged surface: 293.918	Volume: 291.625
Hydrophobic surface: 436.984	Hydrophilic surface: 131.124

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.