MMsINC Database Search


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MMsINC code: MMs02218629

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)CCC(=O)C

InChI:

InChI=1/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6965 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.7413	SlogP: 2.22537	Reactive groups: 1

Topological Properties
Globularity: 0.0699156	Sterimol/B1: 2.17555	Sterimol/B2: 3.51036	Sterimol/B3: 4.06417
Sterimol/B4: 6.0188	Sterimol/L: 14.4568

Surface and Volume Properties
Accessible surface: 451.123	Positive charged surface: 336.505	Negative charged surface: 114.618	Volume: 214.125
Hydrophobic surface: 396.37	Hydrophilic surface: 54.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.