MMsINC Database Search


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MMsINC code: MMs01306919

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

Oc1c(cc(cc1C=O)CC)C=O

InChI:

InChI=1/C10H10O3/c1-2-7-3-8(5-11)10(13)9(4-7)6-12/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8776 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.02429	SlogP: 1.57957	Reactive groups: 1

Topological Properties
Globularity: 0.0667299	Sterimol/B1: 2.05575	Sterimol/B2: 3.38464	Sterimol/B3: 4.90482
Sterimol/B4: 4.90561	Sterimol/L: 10.7301

Surface and Volume Properties
Accessible surface: 373.021	Positive charged surface: 248.332	Negative charged surface: 124.689	Volume: 173
Hydrophobic surface: 201.416	Hydrophilic surface: 171.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.