MMsINC Database Search


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MMsINC code: MMs00002982

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O1c2c(OCC1CO)cccc2

InChI:

InChI=1/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8484 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.43194	SlogP: 0.8187	Reactive groups: 0

Topological Properties
Globularity: 0.0420853	Sterimol/B1: 2.84963	Sterimol/B2: 2.89384	Sterimol/B3: 3.58115
Sterimol/B4: 4.17124	Sterimol/L: 11.478

Surface and Volume Properties
Accessible surface: 359.218	Positive charged surface: 243.192	Negative charged surface: 116.026	Volume: 156.75
Hydrophobic surface: 287.743	Hydrophilic surface: 71.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.