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PUBCHEM-ZINC00109931

MMsINC code: MMs02633213

Type: Ionized
Formula: C₁₈H₂₁N₂O₄-

SMILES:

O1CCCC1CNC(=O)Cc1c2c(n(CC)c1C(=O)[O-])cccc2

InChI:

InChI=1/C18H22N2O4/c1-2-20-15-8-4-3-7-13(15)14(17(20)18(22)23)10-16(21)19-11-12-6-5-9-24-12/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,21)(H,22,23)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7726 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -3.18139	SlogP: 1.12877	Reactive groups: 0

Topological Properties
Globularity: 0.0409411	Sterimol/B1: 2.93347	Sterimol/B2: 3.61435	Sterimol/B3: 3.77736
Sterimol/B4: 7.54041	Sterimol/L: 17.1597

Surface and Volume Properties
Accessible surface: 587.978	Positive charged surface: 386.284	Negative charged surface: 198.422	Volume: 315.5
Hydrophobic surface: 443.389	Hydrophilic surface: 144.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02633212
PUBCHEM-ZINC00109931