MMsINC Database Search


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MMsINC code: MMs02236177

Type: Ionized
Formula: C₂₃H₂₇O₅-

SMILES:

o1cc(cc1C=C(C)C)CCC\C(=C\Cc1c(O)c(C(=O)[O-])c(cc1O)C)\C

InChI:

InChI=1/C23H28O5/c1-14(2)10-18-12-17(13-28-18)7-5-6-15(3)8-9-19-20(24)11-16(4)21(22(19)25)23(26)27/h8,10-13,24-25H,5-7,9H2,1-4H3,(H,26,27)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9052 kcal/mol

Physical Properties
Molecular Weight: 383.464 g/mol	logS: -6.28502	SlogP: 4.29756	Reactive groups: 0

Topological Properties
Globularity: 0.0907913	Sterimol/B1: 2.13928	Sterimol/B2: 3.32995	Sterimol/B3: 5.35192
Sterimol/B4: 9.1914	Sterimol/L: 18.0756

Surface and Volume Properties
Accessible surface: 706.108	Positive charged surface: 443.538	Negative charged surface: 262.57	Volume: 387.625
Hydrophobic surface: 565.918	Hydrophilic surface: 140.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02236176
NCID-ZINC01578028