MMsINC Database Search


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MMsINC code: MMs03261064

Type: Ionized
Formula: C₁₈H₁₅O₄-

SMILES:

O(C(\C=C\C)c1ccccc1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H16O4/c1-2-8-16(13-9-4-3-5-10-13)22-18(21)15-12-7-6-11-14(15)17(19)20/h2-12,16H,1H3,(H,19,20)/p-1/b8-2+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0688 kcal/mol

Physical Properties
Molecular Weight: 295.314 g/mol	logS: -4.59099	SlogP: 2.6198	Reactive groups: 0

Topological Properties
Globularity: 0.148351	Sterimol/B1: 2.25915	Sterimol/B2: 3.42411	Sterimol/B3: 4.61897
Sterimol/B4: 9.115	Sterimol/L: 13.0797

Surface and Volume Properties
Accessible surface: 539.223	Positive charged surface: 277.663	Negative charged surface: 261.56	Volume: 290.25
Hydrophobic surface: 439.009	Hydrophilic surface: 100.214

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:

MMs03261063
PUBCHEM-ZINC05412885