MMsINC Database Search


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MMsINC code: MMs00806222

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(Oc1cc(ccc1)C)C

InChI:

InChI=1/C17H18N2O5/c1-11-5-4-6-14(9-11)24-12(2)17(20)18-15-10-13(19(21)22)7-8-16(15)23-3/h4-10,12H,1-3H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.66 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -5.07343	SlogP: 3.31782	Reactive groups: 0

Topological Properties
Globularity: 0.0579339	Sterimol/B1: 2.14254	Sterimol/B2: 4.01152	Sterimol/B3: 5.65594
Sterimol/B4: 7.35338	Sterimol/L: 15.8841

Surface and Volume Properties
Accessible surface: 591.117	Positive charged surface: 336.428	Negative charged surface: 254.689	Volume: 304.75
Hydrophobic surface: 444.833	Hydrophilic surface: 146.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.