MMsINC Database Search


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MMsINC code: MMs00533652

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅

SMILES:

Clc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1

InChI:

InChI=1/C16H15ClN2O5/c1-23-15-7-4-12(19(21)22)10-14(15)16(20)18-8-9-24-13-5-2-11(17)3-6-13/h2-7,10H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0186 kcal/mol

Physical Properties
Molecular Weight: 350.758 g/mol	logS: -4.95063	SlogP: 3.0656	Reactive groups: 0

Topological Properties
Globularity: 0.0447882	Sterimol/B1: 2.64686	Sterimol/B2: 3.18009	Sterimol/B3: 3.6609
Sterimol/B4: 8.07199	Sterimol/L: 17.6908

Surface and Volume Properties
Accessible surface: 603.904	Positive charged surface: 319.117	Negative charged surface: 284.787	Volume: 302.75
Hydrophobic surface: 478.12	Hydrophilic surface: 125.784

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.