MMsINC Database Search


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MMsINC code: MMs00005277

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)CC

InChI:

InChI=1/C10H12O3/c1-3-8(11)7-4-5-9(12)6(2)10(7)13/h4-5,12-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8039 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.33549	SlogP: 1.99892	Reactive groups: 0

Topological Properties
Globularity: 0.0299499	Sterimol/B1: 2.47731	Sterimol/B2: 2.50191	Sterimol/B3: 3.61347
Sterimol/B4: 4.79541	Sterimol/L: 12.0548

Surface and Volume Properties
Accessible surface: 375.165	Positive charged surface: 249.031	Negative charged surface: 126.133	Volume: 177.25
Hydrophobic surface: 249.264	Hydrophilic surface: 125.901

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.