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AURORAFEINCHEMIE-ZINC04027596

MMsINC code: MMs00462286

Type: Ionized
Formula: C₂₄H₂₇O₅-

SMILES:

O1c2cc(OCC3C(CCC(=O)[O-])(C)C(CC=C3C)C(C)=C)ccc2C=CC1=O

InChI:

InChI=1/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h5-8,10,13,19-20H,1,9,11-12,14H2,2-4H3,(H,25,26)/p-1/t19-,20-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0158 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.475 g/mol	logS: -6.21328	SlogP: 3.6925	Reactive groups: 0

Topological Properties
Globularity: 0.101111	Sterimol/B1: 2.54445	Sterimol/B2: 3.8335	Sterimol/B3: 4.46779
Sterimol/B4: 9.17393	Sterimol/L: 18.3142

Surface and Volume Properties
Accessible surface: 651.301	Positive charged surface: 358.3	Negative charged surface: 293.002	Volume: 397.625
Hydrophobic surface: 437.927	Hydrophilic surface: 213.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00462285
AURORAFEINCHEMIE-ZINC04027596