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AURORAFEINCHEMIE-ZINC00627585

MMsINC code: MMs00447644

Type: Ionized
Formula: C₂₁H₂₄NO₆-

SMILES:

O1c2c(ccc(OC(C(=O)NCC3CCC(CC3)C(=O)[O-])C)c2)C(=CC1=O)C

InChI:

InChI=1/C21H25NO6/c1-12-9-19(23)28-18-10-16(7-8-17(12)18)27-13(2)20(24)22-11-14-3-5-15(6-4-14)21(25)26/h7-10,13-15H,3-6,11H2,1-2H3,(H,22,24)(H,25,26)/p-1/t13-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3723 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.424 g/mol	logS: -4.69658	SlogP: 1.4487	Reactive groups: 0

Topological Properties
Globularity: 0.0518484	Sterimol/B1: 2.52618	Sterimol/B2: 4.80316	Sterimol/B3: 5.12117
Sterimol/B4: 5.38037	Sterimol/L: 20.0346

Surface and Volume Properties
Accessible surface: 670.048	Positive charged surface: 409.319	Negative charged surface: 260.729	Volume: 363.375
Hydrophobic surface: 456.698	Hydrophilic surface: 213.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00447643
AURORAFEINCHEMIE-ZINC00627585