MMsINC Database Search


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MMsINC code: MMs01483072

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1ccccc1OCCOC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1378 kcal/mol

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

Topological Properties
Globularity: 0.0408938	Sterimol/B1: 2.50792	Sterimol/B2: 2.78802	Sterimol/B3: 4.98287
Sterimol/B4: 6.59216	Sterimol/L: 17.5184

Surface and Volume Properties
Accessible surface: 578.787	Positive charged surface: 279.912	Negative charged surface: 298.875	Volume: 291.5
Hydrophobic surface: 467.145	Hydrophilic surface: 111.642

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.