MMsINC Database Search


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MMsINC code: MMs02320107

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C(=O)CC)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7052 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.99055	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0513241	Sterimol/B1: 2.24617	Sterimol/B2: 3.26268	Sterimol/B3: 3.70875
Sterimol/B4: 4.27451	Sterimol/L: 14.2726

Surface and Volume Properties
Accessible surface: 407.46	Positive charged surface: 277.928	Negative charged surface: 129.532	Volume: 179.375
Hydrophobic surface: 339.188	Hydrophilic surface: 68.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.