MMsINC Database Search


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MMsINC code: MMs01990622

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O1CCOc2c1cc(N1CCN(CC1)C(=O)c1ccccc1C(O)=O)cc2

InChI:

InChI=1/C20H20N2O5/c23-19(15-3-1-2-4-16(15)20(24)25)22-9-7-21(8-10-22)14-5-6-17-18(13-14)27-12-11-26-17/h1-6,13H,7-12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.476 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.51461	SlogP: 2.1184	Reactive groups: 0

Topological Properties
Globularity: 0.107412	Sterimol/B1: 2.59292	Sterimol/B2: 2.84933	Sterimol/B3: 6.4396
Sterimol/B4: 6.49722	Sterimol/L: 17.0288

Surface and Volume Properties
Accessible surface: 598.754	Positive charged surface: 419.426	Negative charged surface: 179.328	Volume: 336.375
Hydrophobic surface: 464.037	Hydrophilic surface: 134.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990623
IFLAB-ZINC02457513