MMsINC Database Search


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MMsINC code: MMs02311491

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

O1c2c(cc(CCCC)c(O)c2O)C(=CC1=O)C

InChI:

InChI=1/C14H16O4/c1-3-4-5-9-7-10-8(2)6-11(15)18-14(10)13(17)12(9)16/h6-7,16-17H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0338 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -4.08363	SlogP: 2.76267	Reactive groups: 0

Topological Properties
Globularity: 0.061822	Sterimol/B1: 2.19178	Sterimol/B2: 4.01089	Sterimol/B3: 4.23209
Sterimol/B4: 5.91205	Sterimol/L: 14.6985

Surface and Volume Properties
Accessible surface: 472.532	Positive charged surface: 303.522	Negative charged surface: 169.01	Volume: 238.375
Hydrophobic surface: 303.397	Hydrophilic surface: 169.135

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.