MMsINC Database Search


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MMsINC code: MMs00699448

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

Oc1cc(O)c(cc1CCCCCC)C=O

InChI:

InChI=1/C13H18O3/c1-2-3-4-5-6-10-7-11(9-14)13(16)8-12(10)15/h7-9,15-16H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2648 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -3.40366	SlogP: 3.03307	Reactive groups: 1

Topological Properties
Globularity: 0.0564043	Sterimol/B1: 2.21217	Sterimol/B2: 4.31022	Sterimol/B3: 4.31252
Sterimol/B4: 4.41701	Sterimol/L: 15.5691

Surface and Volume Properties
Accessible surface: 471.388	Positive charged surface: 336.996	Negative charged surface: 134.393	Volume: 229
Hydrophobic surface: 311.353	Hydrophilic surface: 160.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.