MMsINC Database Search


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MMsINC code: MMs03538185

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

Oc1ccc(O)cc1CCC(=O)C1CCCC1=O

InChI:

InChI=1/C14H16O4/c15-10-5-7-12(16)9(8-10)4-6-14(18)11-2-1-3-13(11)17/h5,7-8,11,15-16H,1-4,6H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.417 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -1.43141	SlogP: 1.96867	Reactive groups: 1

Topological Properties
Globularity: 0.0516572	Sterimol/B1: 2.37367	Sterimol/B2: 3.99866	Sterimol/B3: 4.14793
Sterimol/B4: 4.22529	Sterimol/L: 14.7633

Surface and Volume Properties
Accessible surface: 478.699	Positive charged surface: 299.549	Negative charged surface: 179.15	Volume: 237.125
Hydrophobic surface: 324.693	Hydrophilic surface: 154.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.