MMsINC Database Search


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MMsINC code: MMs00628056

Type: Neutral
Formula: C₁₅H₁₄ClNO₅

SMILES:

Clc1cc(cc(OC)c1OCc1ccc([N+](=O)[O-])cc1)CO

InChI:

InChI=1/C15H14ClNO5/c1-21-14-7-11(8-18)6-13(16)15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-7,18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9402 kcal/mol

Physical Properties
Molecular Weight: 323.732 g/mol	logS: -4.54908	SlogP: 3.8609	Reactive groups: 0

Topological Properties
Globularity: 0.0209441	Sterimol/B1: 2.39353	Sterimol/B2: 2.82177	Sterimol/B3: 2.981
Sterimol/B4: 8.24682	Sterimol/L: 17.3009

Surface and Volume Properties
Accessible surface: 548.409	Positive charged surface: 295.785	Negative charged surface: 252.623	Volume: 280.5
Hydrophobic surface: 386.867	Hydrophilic surface: 161.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.