MMsINC Database Search


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MMsINC code: MMs02690320

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

Oc1cc(O)c(cc1C(=O)C)CC=C(C)C

InChI:

InChI=1/C13H16O3/c1-8(2)4-5-10-6-11(9(3)14)13(16)7-12(10)15/h4,6-7,15-16H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6683 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.79221	SlogP: 2.80907	Reactive groups: 0

Topological Properties
Globularity: 0.0977103	Sterimol/B1: 2.35022	Sterimol/B2: 4.13534	Sterimol/B3: 4.63512
Sterimol/B4: 4.82046	Sterimol/L: 12.868

Surface and Volume Properties
Accessible surface: 441.667	Positive charged surface: 286.824	Negative charged surface: 154.843	Volume: 223.375
Hydrophobic surface: 324.65	Hydrophilic surface: 117.017

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.