MMsINC Database Search


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MMsINC code: MMs00013581

Type: Neutral
Formula: C₈H₁₀O₃

SMILES:

o1cccc1C(OC(=O)C)C

InChI:

InChI=1/C8H10O3/c1-6(11-7(2)9)8-4-3-5-10-8/h3-6H,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3216 kcal/mol

Physical Properties
Molecular Weight: 154.165 g/mol	logS: -1.85275	SlogP: 1.9992	Reactive groups: 0

Topological Properties
Globularity: 0.121142	Sterimol/B1: 2.19197	Sterimol/B2: 2.5111	Sterimol/B3: 3.95417
Sterimol/B4: 5.37882	Sterimol/L: 11.6105

Surface and Volume Properties
Accessible surface: 357.801	Positive charged surface: 196.631	Negative charged surface: 161.171	Volume: 151.375
Hydrophobic surface: 288.304	Hydrophilic surface: 69.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.