MMsINC Database Search


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MMsINC code: MMs02504770

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(C3=C(CCCC3C)C1=O)ccc1c2cccc1O

InChI:

InChI=1/C18H16O3/c1-10-4-2-6-14-16(10)13-9-8-11-12(5-3-7-15(11)19)17(13)21-18(14)20/h3,5,7-10,19H,2,4,6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8308 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -6.0779	SlogP: 4.038	Reactive groups: 0

Topological Properties
Globularity: 0.0513013	Sterimol/B1: 2.35922	Sterimol/B2: 2.36507	Sterimol/B3: 4.5568
Sterimol/B4: 7.24839	Sterimol/L: 14.1639

Surface and Volume Properties
Accessible surface: 477.585	Positive charged surface: 299.415	Negative charged surface: 167.51	Volume: 265.5
Hydrophobic surface: 363.212	Hydrophilic surface: 114.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.