MMsINC Database Search


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MMsINC code: MMs03084940

Type: Ionized
Formula: C₂₄H₂₅O₅-

SMILES:

Oc1cc2c(cc1C(=O)CC(=O)c1ccc(cc1)C(=O)[O-])C(CCC2(C)C)(C)C

InChI:

InChI=1/C24H26O5/c1-23(2)9-10-24(3,4)18-12-20(26)16(11-17(18)23)21(27)13-19(25)14-5-7-15(8-6-14)22(28)29/h5-8,11-12,26H,9-10,13H2,1-4H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7201 kcal/mol

Physical Properties
Molecular Weight: 393.459 g/mol	logS: -7.47598	SlogP: 3.5604	Reactive groups: 0

Topological Properties
Globularity: 0.0430396	Sterimol/B1: 2.33451	Sterimol/B2: 2.56173	Sterimol/B3: 4.91601
Sterimol/B4: 8.00184	Sterimol/L: 19.1971

Surface and Volume Properties
Accessible surface: 651.401	Positive charged surface: 369.914	Negative charged surface: 281.487	Volume: 383.875
Hydrophobic surface: 408.649	Hydrophilic surface: 242.752

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

MMs03084934
PUBCHEM-ZINC03943886