MMsINC Database Search


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MMsINC code: MMs03005715

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5179 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.86119	SlogP: 2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0143895	Sterimol/B1: 2.37531	Sterimol/B2: 2.37666	Sterimol/B3: 3.78709
Sterimol/B4: 4.34921	Sterimol/L: 16.8526

Surface and Volume Properties
Accessible surface: 464.58	Positive charged surface: 332.182	Negative charged surface: 132.398	Volume: 216
Hydrophobic surface: 392.694	Hydrophilic surface: 71.886

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.