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MMsINC code: MMs01990623

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.706 kcal/mol

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -3.77506	SlogP: 0.7837	Reactive groups: 0

Topological Properties
Globularity: 0.0686197	Sterimol/B1: 2.51818	Sterimol/B2: 2.82673	Sterimol/B3: 5.16729
Sterimol/B4: 6.42354	Sterimol/L: 17.5028

Surface and Volume Properties
Accessible surface: 598.663	Positive charged surface: 394.426	Negative charged surface: 204.237	Volume: 336.125
Hydrophobic surface: 469.94	Hydrophilic surface: 128.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01990622
IFLAB-ZINC02457513