MMsINC Database Search


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MMsINC code: MMs01780659

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

OC(=O)\C=C\C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C

InChI:

InChI=1/C15H18N2O5/c1-15(2,3)16(13(18)8-9-14(19)20)10-11-4-6-12(7-5-11)17(21)22/h4-9H,10H2,1-3H3,(H,19,20)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.828 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.69854	SlogP: 2.6291	Reactive groups: 0

Topological Properties
Globularity: 0.130363	Sterimol/B1: 2.30413	Sterimol/B2: 3.6384	Sterimol/B3: 4.11624
Sterimol/B4: 7.49941	Sterimol/L: 15.2343

Surface and Volume Properties
Accessible surface: 512.336	Positive charged surface: 255.961	Negative charged surface: 256.375	Volume: 279.75
Hydrophobic surface: 258.757	Hydrophilic surface: 253.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01780661
IBS-ZINC01951067