MMsINC Database Search


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MMsINC code: MMs01349632

Type: Neutral
Formula: C₂₀H₁₄ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(Oc1ccccc1Cc1ccccc1)=O

InChI:

InChI=1/C20H14ClNO4/c21-18-13-16(22(24)25)10-11-17(18)20(23)26-19-9-5-4-8-15(19)12-14-6-2-1-3-7-14/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.952 kcal/mol

Physical Properties
Molecular Weight: 367.788 g/mol	logS: -6.82639	SlogP: 5.05817	Reactive groups: 0

Topological Properties
Globularity: 0.101877	Sterimol/B1: 2.44348	Sterimol/B2: 3.21758	Sterimol/B3: 4.32313
Sterimol/B4: 9.17915	Sterimol/L: 15.1428

Surface and Volume Properties
Accessible surface: 580.738	Positive charged surface: 248.413	Negative charged surface: 332.325	Volume: 328.125
Hydrophobic surface: 481.344	Hydrophilic surface: 99.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.