MMsINC Database Search


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MMsINC code: MMs00666269

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1Oc1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C18H17ClN2O5/c19-16-10-13(21(23)24)5-8-17(16)26-14-6-3-12(4-7-14)18(22)20-11-15-2-1-9-25-15/h3-8,10,15H,1-2,9,11H2,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6982 kcal/mol

Physical Properties
Molecular Weight: 376.796 g/mol	logS: -5.53326	SlogP: 3.9493	Reactive groups: 0

Topological Properties
Globularity: 0.0433611	Sterimol/B1: 2.23993	Sterimol/B2: 3.97572	Sterimol/B3: 5.18062
Sterimol/B4: 5.57228	Sterimol/L: 20.2767

Surface and Volume Properties
Accessible surface: 627.795	Positive charged surface: 332.301	Negative charged surface: 295.494	Volume: 330.125
Hydrophobic surface: 495.079	Hydrophilic surface: 132.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.