MMsINC Database Search


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MMsINC code: MMs03232704

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7545 kcal/mol

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

Topological Properties
Globularity: 0.0941014	Sterimol/B1: 2.2777	Sterimol/B2: 2.29018	Sterimol/B3: 3.61843
Sterimol/B4: 5.56004	Sterimol/L: 11.198

Surface and Volume Properties
Accessible surface: 357.431	Positive charged surface: 205.867	Negative charged surface: 151.563	Volume: 165.625
Hydrophobic surface: 243.467	Hydrophilic surface: 113.964

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.