MMsINC Database Search


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MMsINC code: MMs03127704

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(Cc1ccccc1)C(C(O)CO)CO

InChI:

InChI=1/C11H16O4/c12-6-10(14)11(7-13)15-8-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8012 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -0.89346	SlogP: 0.1837	Reactive groups: 0

Topological Properties
Globularity: 0.11624	Sterimol/B1: 2.81591	Sterimol/B2: 3.98235	Sterimol/B3: 4.55764
Sterimol/B4: 4.84363	Sterimol/L: 12.1053

Surface and Volume Properties
Accessible surface: 439.381	Positive charged surface: 305.799	Negative charged surface: 133.582	Volume: 208.875
Hydrophobic surface: 304.749	Hydrophilic surface: 134.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.