MMsINC Database Search


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MMsINC code: MMs00018279

Type: Ionized
Formula: C₁₅H₁₉O₄-

SMILES:

OC1(\C=C\C(=C\C(=O)[O-])\C)C(CC(=O)C=C1C)(C)C

InChI:

InChI=1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5784 kcal/mol

Physical Properties
Molecular Weight: 263.313 g/mol	logS: -2.47652	SlogP: 0.9152	Reactive groups: 1

Topological Properties
Globularity: 0.244675	Sterimol/B1: 2.37829	Sterimol/B2: 3.99077	Sterimol/B3: 4.15151
Sterimol/B4: 7.49905	Sterimol/L: 13.3334

Surface and Volume Properties
Accessible surface: 487.095	Positive charged surface: 263.882	Negative charged surface: 223.213	Volume: 264.5
Hydrophobic surface: 289.313	Hydrophilic surface: 197.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00018278
ACROSORGANICS-ZINC04492870