MMsINC Database Search


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MMsINC code: MMs02793843

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1cc(C)c(cc1)C)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O4/c1-11-4-5-14(8-12(11)2)18-17(20)10-23-15-6-7-16(19(21)22)13(3)9-15/h4-9H,10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.776 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.33023	SlogP: 3.53756	Reactive groups: 0

Topological Properties
Globularity: 0.014916	Sterimol/B1: 2.59285	Sterimol/B2: 2.71214	Sterimol/B3: 3.0599
Sterimol/B4: 5.30899	Sterimol/L: 18.7479

Surface and Volume Properties
Accessible surface: 576.174	Positive charged surface: 314.478	Negative charged surface: 261.695	Volume: 296.625
Hydrophobic surface: 448.321	Hydrophilic surface: 127.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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.