MMsINC Database Search


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MMsINC code: MMs02342482

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O1CCOC1(CC(=O)NCCc1c2c([nH]c1)cccc2)CC(O)=O

InChI:

InChI=1/C17H20N2O5/c20-15(9-17(10-16(21)22)23-7-8-24-17)18-6-5-12-11-19-14-4-2-1-3-13(12)14/h1-4,11,19H,5-10H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3863 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.13214	SlogP: 1.43447	Reactive groups: 0

Topological Properties
Globularity: 0.0722806	Sterimol/B1: 2.55996	Sterimol/B2: 3.18957	Sterimol/B3: 4.34421
Sterimol/B4: 6.67311	Sterimol/L: 16.5813

Surface and Volume Properties
Accessible surface: 587.03	Positive charged surface: 405.07	Negative charged surface: 177.051	Volume: 305.375
Hydrophobic surface: 408.193	Hydrophilic surface: 178.837

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02342483
NCID-ZINC01716917