MMsINC Database Search


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MMsINC code: MMs00669738

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1Oc1cc(ccc1)C(=O)N1CCOCC1

InChI:

InChI=1/C17H15ClN2O5/c18-15-11-13(20(22)23)4-5-16(15)25-14-3-1-2-12(10-14)17(21)19-6-8-24-9-7-19/h1-5,10-11H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.015 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -5.02373	SlogP: 3.5129	Reactive groups: 0

Topological Properties
Globularity: 0.104068	Sterimol/B1: 2.49838	Sterimol/B2: 3.3739	Sterimol/B3: 5.21691
Sterimol/B4: 7.43831	Sterimol/L: 16.8429

Surface and Volume Properties
Accessible surface: 583.091	Positive charged surface: 305.47	Negative charged surface: 277.62	Volume: 306.375
Hydrophobic surface: 453.015	Hydrophilic surface: 130.076

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.