MMsINC Database Search


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MMsINC code: MMs00587512

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)cc1c(occ1C)c2C

InChI:

InChI=1/C16H14O3/c1-8-7-18-14-9(2)15-13(6-12(8)14)10-4-3-5-11(10)16(17)19-15/h6-7H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5929 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -5.2978	SlogP: 3.90614	Reactive groups: 0

Topological Properties
Globularity: 0.0284194	Sterimol/B1: 1.98398	Sterimol/B2: 2.58773	Sterimol/B3: 2.88161
Sterimol/B4: 7.95266	Sterimol/L: 13.0195

Surface and Volume Properties
Accessible surface: 465.982	Positive charged surface: 285.079	Negative charged surface: 175.097	Volume: 242.375
Hydrophobic surface: 403.84	Hydrophilic surface: 62.142

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.