MMsINC Database Search


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MMsINC code: MMs00022362

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1cc(ccc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5585 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.1442	SlogP: 1.8719	Reactive groups: 0

Topological Properties
Globularity: 0.0158286	Sterimol/B1: 2.37524	Sterimol/B2: 2.37616	Sterimol/B3: 3.92116
Sterimol/B4: 4.13953	Sterimol/L: 14.3443

Surface and Volume Properties
Accessible surface: 401.777	Positive charged surface: 279.406	Negative charged surface: 122.37	Volume: 181.25
Hydrophobic surface: 330.644	Hydrophilic surface: 71.133

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.