MMsINC Database Search


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MMsINC code: MMs00759957

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1c2c(ccc(OC3CCCCC3=O)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C17H18O4/c1-10-11(2)17(19)21-16-9-12(7-8-13(10)16)20-15-6-4-3-5-14(15)18/h7-9,15H,3-6H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2024 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.13615	SlogP: 3.2895	Reactive groups: 0

Topological Properties
Globularity: 0.040231	Sterimol/B1: 2.09705	Sterimol/B2: 2.78753	Sterimol/B3: 4.12495
Sterimol/B4: 6.27613	Sterimol/L: 15.9463

Surface and Volume Properties
Accessible surface: 511.771	Positive charged surface: 316.462	Negative charged surface: 195.309	Volume: 273.375
Hydrophobic surface: 417.457	Hydrophilic surface: 94.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.