MMsINC Database Search


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MMsINC code: MMs03807363

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H20O3/c19-17-14-10-6-1-2-7-11-16(14)21-18(20)15(17)12-13-8-4-3-5-9-13/h3-5,8-9,19H,1-2,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9859 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.72769	SlogP: 4.20627	Reactive groups: 0

Topological Properties
Globularity: 0.21629	Sterimol/B1: 2.5091	Sterimol/B2: 3.73534	Sterimol/B3: 5.06552
Sterimol/B4: 5.7261	Sterimol/L: 12.5572

Surface and Volume Properties
Accessible surface: 495.018	Positive charged surface: 311.806	Negative charged surface: 183.212	Volume: 280.625
Hydrophobic surface: 430.235	Hydrophilic surface: 64.783

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.