MMsINC Database Search


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MMsINC code: MMs00005673

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O(C)c1c(cccc1OC)CO

InChI:

InChI=1/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6479 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.25666	SlogP: 1.4625	Reactive groups: 0

Topological Properties
Globularity: 0.0547219	Sterimol/B1: 2.59535	Sterimol/B2: 2.71907	Sterimol/B3: 4.83448
Sterimol/B4: 5.0295	Sterimol/L: 11.5023

Surface and Volume Properties
Accessible surface: 368.895	Positive charged surface: 286.296	Negative charged surface: 82.5992	Volume: 168
Hydrophobic surface: 299.277	Hydrophilic surface: 69.618

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.