MMsINC Database Search


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MMsINC code: MMs02182725

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O(C)c1cc(ccc1)C(C(C(O)=O)(C)C)CCC(O)=O

InChI:

InChI=1/C15H20O5/c1-15(2,14(18)19)12(7-8-13(16)17)10-5-4-6-11(9-10)20-3/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6611 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -1.70568	SlogP: 2.7544	Reactive groups: 0

Topological Properties
Globularity: 0.157226	Sterimol/B1: 2.73756	Sterimol/B2: 3.63823	Sterimol/B3: 4.94629
Sterimol/B4: 5.80197	Sterimol/L: 14.5941

Surface and Volume Properties
Accessible surface: 490.036	Positive charged surface: 324.038	Negative charged surface: 165.998	Volume: 266.5
Hydrophobic surface: 285.704	Hydrophilic surface: 204.332

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02182726
MDPI-ZINC03850342