MMsINC Database Search


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MMsINC code: MMs02355163

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

InChI=1/C12H16O3/c1-3-14-12-6-4-11(5-7-12)8-9-15-10(2)13/h4-7H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8305 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.21303	SlogP: 2.19087	Reactive groups: 0

Topological Properties
Globularity: 0.044147	Sterimol/B1: 2.60729	Sterimol/B2: 2.96805	Sterimol/B3: 3.96564
Sterimol/B4: 4.45221	Sterimol/L: 16.2564

Surface and Volume Properties
Accessible surface: 470.568	Positive charged surface: 309.725	Negative charged surface: 160.842	Volume: 214.375
Hydrophobic surface: 389.608	Hydrophilic surface: 80.96

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.