MMsINC Database Search


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MMsINC code: MMs02301636

Type: Neutral
Formula: C₁₅H₁₈N₂O₇

SMILES:

O(C(=O)C(NC=O)(Cc1ccc([N+](=O)[O-])cc1)C(OCC)=O)CC

InChI:

InChI=1/C15H18N2O7/c1-3-23-13(19)15(16-10-18,14(20)24-4-2)9-11-5-7-12(8-6-11)17(21)22/h5-8,10H,3-4,9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7452 kcal/mol

Physical Properties
Molecular Weight: 338.316 g/mol	logS: -3.74975	SlogP: 0.74827	Reactive groups: 0

Topological Properties
Globularity: 0.136241	Sterimol/B1: 3.40384	Sterimol/B2: 3.82501	Sterimol/B3: 4.39414
Sterimol/B4: 7.5361	Sterimol/L: 16.017

Surface and Volume Properties
Accessible surface: 567.622	Positive charged surface: 332.259	Negative charged surface: 235.364	Volume: 298.25
Hydrophobic surface: 355.482	Hydrophilic surface: 212.14

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.