MMsINC Database Search


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MMsINC code: MMs00617326

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cc(C(=O)Nc2ccc(cc2C)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H18N2O5/c1-10-5-6-13(11(2)7-10)18-17(20)12-8-15(23-3)16(24-4)9-14(12)19(21)22/h5-9H,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.451 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.88025	SlogP: 3.48114	Reactive groups: 0

Topological Properties
Globularity: 0.0910173	Sterimol/B1: 3.39984	Sterimol/B2: 5.17764	Sterimol/B3: 5.25386
Sterimol/B4: 6.12023	Sterimol/L: 17.233

Surface and Volume Properties
Accessible surface: 579.111	Positive charged surface: 372.792	Negative charged surface: 206.319	Volume: 302.125
Hydrophobic surface: 472.555	Hydrophilic surface: 106.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.