MMsINC Database Search


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MMsINC code: MMs00624808

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)\C=C\c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C16H18N2O5/c1-23-16(20)13-8-10-17(11-9-13)15(19)7-6-12-4-2-3-5-14(12)18(21)22/h2-7,13H,8-11H2,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2199 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.4381	SlogP: 2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0526748	Sterimol/B1: 2.59849	Sterimol/B2: 3.91094	Sterimol/B3: 5.03101
Sterimol/B4: 5.33173	Sterimol/L: 17.6705

Surface and Volume Properties
Accessible surface: 558.963	Positive charged surface: 338.509	Negative charged surface: 220.453	Volume: 292.375
Hydrophobic surface: 419.343	Hydrophilic surface: 139.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.