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MMsINC code: MMs02234829

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(C)(C)C)C(=O)N(C(Cc1c2c([nH]c1)cccc2)C(O)=O)C=O

InChI:

InChI=1/C17H20N2O5/c1-17(2,3)24-16(23)19(10-20)14(15(21)22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9291 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.11427	SlogP: 2.55707	Reactive groups: 0

Topological Properties
Globularity: 0.22272	Sterimol/B1: 3.09589	Sterimol/B2: 3.54718	Sterimol/B3: 4.57568
Sterimol/B4: 8.54132	Sterimol/L: 12.85

Surface and Volume Properties
Accessible surface: 546.861	Positive charged surface: 337.927	Negative charged surface: 205.907	Volume: 311.125
Hydrophobic surface: 332.689	Hydrophilic surface: 214.172

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02234830
NCID-ZINC01576221