MMsINC Database Search


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MMsINC code: MMs01557505

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccc(OCC(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1C

InChI:

InChI=1/C16H14ClNO4/c1-10-3-4-12(8-15(10)18(20)21)16(19)9-22-13-5-6-14(17)11(2)7-13/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5814 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -5.37997	SlogP: 4.12674	Reactive groups: 0

Topological Properties
Globularity: 0.00749761	Sterimol/B1: 2.47443	Sterimol/B2: 2.50659	Sterimol/B3: 3.24156
Sterimol/B4: 5.70145	Sterimol/L: 17.2498

Surface and Volume Properties
Accessible surface: 548.92	Positive charged surface: 243.026	Negative charged surface: 305.894	Volume: 283.5
Hydrophobic surface: 430.831	Hydrophilic surface: 118.089

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.