MMsINC Database Search


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MMsINC code: MMs03807836

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1C2=C(CCC2)C(O)=C(C(C2CC2)c2ccccc2)C1=O

InChI:

InChI=1/C18H18O3/c19-17-13-7-4-8-14(13)21-18(20)16(17)15(12-9-10-12)11-5-2-1-3-6-11/h1-3,5-6,12,15,19H,4,7-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4422 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.62565	SlogP: 3.9871	Reactive groups: 0

Topological Properties
Globularity: 0.193078	Sterimol/B1: 2.27411	Sterimol/B2: 3.2256	Sterimol/B3: 5.3355
Sterimol/B4: 7.63699	Sterimol/L: 13.3506

Surface and Volume Properties
Accessible surface: 505.731	Positive charged surface: 319.529	Negative charged surface: 186.202	Volume: 278.25
Hydrophobic surface: 404.366	Hydrophilic surface: 101.365

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.