MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

AURORAFEINCHEMIE-ZINC02129628

MMsINC code: MMs00451120

Type: Ionized
Formula: C₂₁H₂₆NO₆-

SMILES:

O1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C21H27NO6/c1-4-5-6-7-8-17-13(2)16-10-9-15(11-18(16)28-21(17)26)27-12-19(23)22-14(3)20(24)25/h9-11,14H,4-8,12H2,1-3H3,(H,22,23)(H,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.44 g/mol	logS: -6.5009	SlogP: 1.9829	Reactive groups: 0

Topological Properties
Globularity: 0.0334221	Sterimol/B1: 2.38305	Sterimol/B2: 3.38492	Sterimol/B3: 5.09651
Sterimol/B4: 5.67553	Sterimol/L: 24.5406

Surface and Volume Properties
Accessible surface: 717.963	Positive charged surface: 448.823	Negative charged surface: 269.14	Volume: 377.125
Hydrophobic surface: 486.158	Hydrophilic surface: 231.805

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

search links for this molecule:

Parent related molecule:

MMs00451119
AURORAFEINCHEMIE-ZINC02129628