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ENAMINE-ZINC01912049

MMsINC code: MMs01245572

Type: Ionized
Formula: C₂₃H₂₄NO₄-

SMILES:

O1c2c(cc(cc2)C)/C(=N\CCCCCC(=O)[O-])/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C23H25NO4/c1-16-7-12-21-19(14-16)20(24-13-5-3-4-6-23(25)26)15-22(28-21)17-8-10-18(27-2)11-9-17/h7-12,14-15H,3-6,13H2,1-2H3,(H,25,26)/p-1/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2894 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -5.91108	SlogP: 3.53652	Reactive groups: 0

Topological Properties
Globularity: 0.0797231	Sterimol/B1: 3.66135	Sterimol/B2: 3.73157	Sterimol/B3: 4.25617
Sterimol/B4: 11.4512	Sterimol/L: 17.1736

Surface and Volume Properties
Accessible surface: 705.985	Positive charged surface: 468.78	Negative charged surface: 237.205	Volume: 379.5
Hydrophobic surface: 589.249	Hydrophilic surface: 116.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01245571
ENAMINE-ZINC01912049