MMsINC Database Search


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MMsINC code: MMs02845073

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C1CCC(CC1)(C)C

InChI:

InChI=1/C16H20O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8677 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -4.23759	SlogP: 3.5104	Reactive groups: 0

Topological Properties
Globularity: 0.060871	Sterimol/B1: 2.01317	Sterimol/B2: 4.31154	Sterimol/B3: 4.98704
Sterimol/B4: 5.45292	Sterimol/L: 15.2919

Surface and Volume Properties
Accessible surface: 509.711	Positive charged surface: 331.142	Negative charged surface: 178.569	Volume: 271.75
Hydrophobic surface: 370.634	Hydrophilic surface: 139.077

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs02845074
PUBCHEM-ZINC02003915