MMsINC Database Search


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MMsINC code: MMs01735800

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7928 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.73888	SlogP: 3.63579	Reactive groups: 0

Topological Properties
Globularity: 0.10765	Sterimol/B1: 2.1935	Sterimol/B2: 3.22796	Sterimol/B3: 4.53055
Sterimol/B4: 6.76885	Sterimol/L: 14.2614

Surface and Volume Properties
Accessible surface: 495.832	Positive charged surface: 287.75	Negative charged surface: 208.082	Volume: 273.25
Hydrophobic surface: 411.94	Hydrophilic surface: 83.892

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.