MMsINC Database Search


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MMsINC code: MMs02335305

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)CCC(C)C)cc([N+](=O)[O-])c1

InChI:

InChI=1/C13H16N2O5/c1-8(2)3-4-12(16)14-10-5-9(13(17)18)6-11(7-10)15(19)20/h5-8H,3-4H2,1-2H3,(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.726 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -4.10139	SlogP: 2.6677	Reactive groups: 0

Topological Properties
Globularity: 0.0398561	Sterimol/B1: 1.98883	Sterimol/B2: 4.67068	Sterimol/B3: 4.85397
Sterimol/B4: 5.50021	Sterimol/L: 15.9039

Surface and Volume Properties
Accessible surface: 514.022	Positive charged surface: 289.569	Negative charged surface: 224.453	Volume: 251.375
Hydrophobic surface: 250.951	Hydrophilic surface: 263.071

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02335306
NCID-ZINC01706886