MMsINC Database Search


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MMsINC code: MMs02009414

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c1cccc(C)c1C

InChI:

InChI=1/C17H18N2O5/c1-11-5-4-6-15(12(11)2)24-10-17(20)18-14-8-7-13(19(21)22)9-16(14)23-3/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)=121.126 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.90669	SlogP: 3.23774	Reactive groups: 0

Topological Properties
Globularity: 0.0199357	Sterimol/B1: 2.69679	Sterimol/B2: 3.35926	Sterimol/B3: 4.12801
Sterimol/B4: 6.09468	Sterimol/L: 18.3494

Surface and Volume Properties
Accessible surface: 588.871	Positive charged surface: 347.296	Negative charged surface: 241.574	Volume: 305.25
Hydrophobic surface: 456.18	Hydrophilic surface: 132.691

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.