MMsINC Database Search


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MMsINC code: MMs00870859

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1c2c(cc3c(occ3C)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C16H16O3/c1-3-4-5-11-6-16(17)19-15-8-14-12(7-13(11)15)10(2)9-18-14/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4446 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -6.25286	SlogP: 4.23382	Reactive groups: 0

Topological Properties
Globularity: 0.0739559	Sterimol/B1: 2.10163	Sterimol/B2: 2.83026	Sterimol/B3: 4.05052
Sterimol/B4: 8.79579	Sterimol/L: 12.8677

Surface and Volume Properties
Accessible surface: 493.005	Positive charged surface: 289.598	Negative charged surface: 196.625	Volume: 252.625
Hydrophobic surface: 389.297	Hydrophilic surface: 103.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.