MMsINC Database Search


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MMsINC code: MMs03232825

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

o1cccc1C(=O)C(O)C(C)C

InChI:

InChI=1/C9H12O3/c1-6(2)8(10)9(11)7-4-3-5-12-7/h3-6,8,10H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0905 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.96957	SlogP: 1.4792	Reactive groups: 0

Topological Properties
Globularity: 0.132764	Sterimol/B1: 2.38684	Sterimol/B2: 3.1508	Sterimol/B3: 4.53287
Sterimol/B4: 4.58617	Sterimol/L: 11.1082

Surface and Volume Properties
Accessible surface: 363.279	Positive charged surface: 202.342	Negative charged surface: 160.936	Volume: 167.375
Hydrophobic surface: 254.949	Hydrophilic surface: 108.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.