MMsINC Database Search


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MMsINC code: MMs00752500

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C(=O)C1CCCN(C1)C(=O)c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C15H18N2O5/c1-2-22-15(19)12-6-4-8-16(10-12)14(18)11-5-3-7-13(9-11)17(20)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1066 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.25949	SlogP: 2.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0660908	Sterimol/B1: 2.99715	Sterimol/B2: 3.01977	Sterimol/B3: 3.75651
Sterimol/B4: 6.60274	Sterimol/L: 16.8739

Surface and Volume Properties
Accessible surface: 547.443	Positive charged surface: 328.135	Negative charged surface: 219.309	Volume: 279.375
Hydrophobic surface: 379.686	Hydrophilic surface: 167.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.