MMsINC Database Search


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MMsINC code: MMs00497825

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C15H13ClN2O5/c1-22-10-4-6-14(23-2)13(8-10)17-15(19)11-5-3-9(18(20)21)7-12(11)16/h3-8H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.008 kcal/mol

Physical Properties
Molecular Weight: 336.731 g/mol	logS: -4.98015	SlogP: 3.5177	Reactive groups: 0

Topological Properties
Globularity: 0.0164581	Sterimol/B1: 2.30447	Sterimol/B2: 2.53083	Sterimol/B3: 3.45016
Sterimol/B4: 8.65399	Sterimol/L: 16.257

Surface and Volume Properties
Accessible surface: 552.69	Positive charged surface: 306.831	Negative charged surface: 245.859	Volume: 282
Hydrophobic surface: 431.633	Hydrophilic surface: 121.057

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.