MMsINC Database Search


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MMsINC code: MMs01652507

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)c1cc(n(c1C)C1CC1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H18N2O4/c1-11-8-16(12(2)18(11)13-6-7-13)17(20)10-23-15-5-3-4-14(9-15)19(21)22/h3-5,8-9,13H,6-7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.753 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.84113	SlogP: 3.70524	Reactive groups: 0

Topological Properties
Globularity: 0.0170859	Sterimol/B1: 2.25966	Sterimol/B2: 2.60052	Sterimol/B3: 3.39134
Sterimol/B4: 6.9436	Sterimol/L: 18.4259

Surface and Volume Properties
Accessible surface: 567.557	Positive charged surface: 303.955	Negative charged surface: 263.602	Volume: 299.625
Hydrophobic surface: 413.198	Hydrophilic surface: 154.359

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.