MMsINC Database Search


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MMsINC code: MMs00048079

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(C(=O)C)C(=O)C)c1ccccc1

InChI:

InChI=1/C11H12O3/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5257 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.11268	SlogP: 1.612	Reactive groups: 0

Topological Properties
Globularity: 0.100673	Sterimol/B1: 2.15448	Sterimol/B2: 3.29178	Sterimol/B3: 3.75057
Sterimol/B4: 6.03387	Sterimol/L: 11.8621

Surface and Volume Properties
Accessible surface: 393.297	Positive charged surface: 204.41	Negative charged surface: 188.887	Volume: 188.5
Hydrophobic surface: 315.442	Hydrophilic surface: 77.855

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00048081
APOLLO-ZINC00166521