MMsINC Database Search


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MMsINC code: MMs00591536

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)COc1cc(cc(c1)C)C

InChI:

InChI=1/C17H18N2O5/c1-11-6-12(2)8-14(7-11)24-10-17(20)18-15-9-13(19(21)22)4-5-16(15)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)=112.893 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -5.22014	SlogP: 3.23774	Reactive groups: 0

Topological Properties
Globularity: 0.0224825	Sterimol/B1: 2.18746	Sterimol/B2: 2.91032	Sterimol/B3: 3.87639
Sterimol/B4: 8.40575	Sterimol/L: 16.7749

Surface and Volume Properties
Accessible surface: 605.008	Positive charged surface: 360.759	Negative charged surface: 244.249	Volume: 306.5
Hydrophobic surface: 466.217	Hydrophilic surface: 138.791

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.