MMsINC Database Search


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MMsINC code: MMs00587539

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1c2c(cc3c(occ3C)c2C)C(=CC1=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7228 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -5.89811	SlogP: 4.15214	Reactive groups: 0

Topological Properties
Globularity: 0.054187	Sterimol/B1: 2.44921	Sterimol/B2: 3.19977	Sterimol/B3: 4.00581
Sterimol/B4: 7.92251	Sterimol/L: 12.4444

Surface and Volume Properties
Accessible surface: 487.816	Positive charged surface: 292.043	Negative charged surface: 189.555	Volume: 252.625
Hydrophobic surface: 396.077	Hydrophilic surface: 91.739

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.