MMsINC Database Search


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MMsINC code: MMs00006945

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O(C)c1cc(ccc1O)CCO

InChI:

InChI=1/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3878 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -0.9058	SlogP: 0.93557	Reactive groups: 0

Topological Properties
Globularity: 0.0757473	Sterimol/B1: 2.08362	Sterimol/B2: 2.52951	Sterimol/B3: 2.91073
Sterimol/B4: 7.07093	Sterimol/L: 10.9842

Surface and Volume Properties
Accessible surface: 380.721	Positive charged surface: 282.197	Negative charged surface: 98.5247	Volume: 165.125
Hydrophobic surface: 268.357	Hydrophilic surface: 112.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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.