MMsINC Database Search


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MMsINC code: MMs02159595

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1c2c(OCCC1)cccc2CO

InChI:

InChI=1/C10H12O3/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4,11H,2,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9188 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.60727	SlogP: 1.6066	Reactive groups: 0

Topological Properties
Globularity: 0.0613428	Sterimol/B1: 2.49784	Sterimol/B2: 2.56061	Sterimol/B3: 2.74091
Sterimol/B4: 6.42359	Sterimol/L: 10.6085

Surface and Volume Properties
Accessible surface: 368.343	Positive charged surface: 271.553	Negative charged surface: 96.7903	Volume: 173.625
Hydrophobic surface: 294.239	Hydrophilic surface: 74.104

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.