MMsINC Database Search


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MMsINC code: MMs00020463

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccc(cc1)CC(OCC)=O

InChI:

InChI=1/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9038 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.79334	SlogP: 1.49777	Reactive groups: 1

Topological Properties
Globularity: 0.0648526	Sterimol/B1: 2.69445	Sterimol/B2: 3.4598	Sterimol/B3: 3.62077
Sterimol/B4: 3.62349	Sterimol/L: 14.0747

Surface and Volume Properties
Accessible surface: 404.846	Positive charged surface: 270.024	Negative charged surface: 134.822	Volume: 179.625
Hydrophobic surface: 296.079	Hydrophilic surface: 108.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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.