MMsINC Database Search


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MMsINC code: MMs00699707

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C14H16O3/c1-3-4-5-10-8-13(16)17-14-9(2)12(15)7-6-11(10)14/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)=51.262 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -4.44558	SlogP: 3.19322	Reactive groups: 0

Topological Properties
Globularity: 0.0694005	Sterimol/B1: 2.21644	Sterimol/B2: 3.67544	Sterimol/B3: 4.20987
Sterimol/B4: 6.65272	Sterimol/L: 13.6089

Surface and Volume Properties
Accessible surface: 452.452	Positive charged surface: 293.15	Negative charged surface: 159.302	Volume: 231.5
Hydrophobic surface: 326.334	Hydrophilic surface: 126.118

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.