MMsINC Database Search


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MMsINC code: MMs03169673

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1C(COC1c1ccccc1)C1OC(=O)C=C1

InChI:

InChI=1/C13H12O4/c14-12-7-6-10(16-12)11-8-15-13(17-11)9-4-2-1-3-5-9/h1-7,10-11,13H,8H2/t10-,11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1607 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.73612	SlogP: 1.6777	Reactive groups: 0

Topological Properties
Globularity: 0.0943143	Sterimol/B1: 3.17534	Sterimol/B2: 3.28266	Sterimol/B3: 3.4579
Sterimol/B4: 5.57153	Sterimol/L: 12.0764

Surface and Volume Properties
Accessible surface: 432.278	Positive charged surface: 251.281	Negative charged surface: 180.996	Volume: 216.125
Hydrophobic surface: 340.719	Hydrophilic surface: 91.559

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

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.