MMsINC Database Search


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MMsINC code: MMs02358279

Type: Ionized
Formula: C₁₅H₂₀O₅-2

SMILES:

O=C1C(CCC(=O)[O-])C(CC(C)=C1CCC(=O)[O-])(C)C

InChI:

InChI=1/C15H22O5/c1-9-8-15(2,3)11(5-7-13(18)19)14(20)10(9)4-6-12(16)17/h11H,4-8H2,1-3H3,(H,16,17)(H,18,19)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4335 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.46071	SlogP: -0.0217	Reactive groups: 1

Topological Properties
Globularity: 0.207045	Sterimol/B1: 2.54846	Sterimol/B2: 2.92705	Sterimol/B3: 5.14848
Sterimol/B4: 8.24545	Sterimol/L: 12.3688

Surface and Volume Properties
Accessible surface: 501.084	Positive charged surface: 281.321	Negative charged surface: 219.764	Volume: 272.375
Hydrophobic surface: 259.165	Hydrophilic surface: 241.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02358278
NCID-ZINC01737247