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ENAMINE-ZINC04965589

MMsINC code: MMs01570413

Type: Ionized
Formula: C₁₉H₂₂NO₄-

SMILES:

O(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H23NO4/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)/p-1/t12-,13+,14-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.388 g/mol	logS: -4.66416	SlogP: 1.5139	Reactive groups: 0

Topological Properties
Globularity: 0.0789638	Sterimol/B1: 3.65694	Sterimol/B2: 3.816	Sterimol/B3: 4.20314
Sterimol/B4: 5.26111	Sterimol/L: 15.6464

Surface and Volume Properties
Accessible surface: 541.318	Positive charged surface: 366.121	Negative charged surface: 175.197	Volume: 311
Hydrophobic surface: 447.518	Hydrophilic surface: 93.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01570412
ENAMINE-ZINC04965589