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PUBCHEM-ZINC03136888

MMsINC code: MMs03000127

Type: Ionized
Formula: C₂₅H₂₃O₄-

SMILES:

O(C(C(CC)(C)c1ccccc1)c1ccccc1)C(=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C25H24O4/c1-3-25(2,21-15-8-5-9-16-21)22(18-11-6-4-7-12-18)29-24(28)20-14-10-13-19(17-20)23(26)27/h4-17,22H,3H2,1-2H3,(H,26,27)/p-1/t22-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.716 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.455 g/mol	logS: -6.51249	SlogP: 4.4116	Reactive groups: 0

Topological Properties
Globularity: 0.211184	Sterimol/B1: 2.96405	Sterimol/B2: 5.64498	Sterimol/B3: 6.56377
Sterimol/B4: 7.9195	Sterimol/L: 15.6161

Surface and Volume Properties
Accessible surface: 648.89	Positive charged surface: 334.253	Negative charged surface: 314.637	Volume: 392.125
Hydrophobic surface: 507.508	Hydrophilic surface: 141.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03000126
PUBCHEM-ZINC03136888