MMsINC Database Search


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MMsINC code: MMs03033364

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

O(CC)c1cc(ccc1O)C(O)CO

InChI:

InChI=1/C10H14O4/c1-2-14-10-5-7(9(13)6-11)3-4-8(10)12/h3-5,9,11-13H,2,6H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2782 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -0.969	SlogP: 0.9121	Reactive groups: 0

Topological Properties
Globularity: 0.0663852	Sterimol/B1: 2.59615	Sterimol/B2: 2.7615	Sterimol/B3: 3.37068
Sterimol/B4: 6.36322	Sterimol/L: 11.9577

Surface and Volume Properties
Accessible surface: 418.145	Positive charged surface: 290.634	Negative charged surface: 127.511	Volume: 190.25
Hydrophobic surface: 246.208	Hydrophilic surface: 171.937

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.