MMsINC Database Search


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MMsINC code: MMs02848512

Type: Ionized
Formula: C₂₀H₂₁O₄-

SMILES:

O(C(C)c1ccc(cc1)C(C)(C)C)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H22O4/c1-13(14-9-11-15(12-10-14)20(2,3)4)24-19(23)17-8-6-5-7-16(17)18(21)22/h5-13H,1-4H3,(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1761 kcal/mol

Physical Properties
Molecular Weight: 325.384 g/mol	logS: -6.11115	SlogP: 3.3611	Reactive groups: 0

Topological Properties
Globularity: 0.0948507	Sterimol/B1: 2.23399	Sterimol/B2: 3.63637	Sterimol/B3: 3.99439
Sterimol/B4: 7.82798	Sterimol/L: 15.9942

Surface and Volume Properties
Accessible surface: 594.942	Positive charged surface: 336.361	Negative charged surface: 258.582	Volume: 327.625
Hydrophobic surface: 438.19	Hydrophilic surface: 156.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02848511
PUBCHEM-ZINC02010018