MMsINC Database Search


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MMsINC code: MMs00717237

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(C(=CC1=O)CCCC)c(O)cc(c2)C

InChI:

InChI=1/C14H16O3/c1-3-4-5-10-8-13(16)17-12-7-9(2)6-11(15)14(10)12/h6-8,15H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5079 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -4.75903	SlogP: 3.19322	Reactive groups: 0

Topological Properties
Globularity: 0.06661	Sterimol/B1: 2.20532	Sterimol/B2: 2.7052	Sterimol/B3: 4.06791
Sterimol/B4: 7.51081	Sterimol/L: 13.6266

Surface and Volume Properties
Accessible surface: 452.637	Positive charged surface: 282.967	Negative charged surface: 169.671	Volume: 230.375
Hydrophobic surface: 340.725	Hydrophilic surface: 111.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.