MMsINC Database Search


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MMsINC code: MMs00114920

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

o1c(ccc1C)-c1c2cc(OC)ccc2oc1CCC(=O)C

InChI:

InChI=1/C18H18O4/c1-11(19)4-7-17-18(16-8-5-12(2)21-16)14-10-13(20-3)6-9-15(14)22-17/h5-6,8-10H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0039 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -5.59639	SlogP: 4.53139	Reactive groups: 1

Topological Properties
Globularity: 0.0775951	Sterimol/B1: 2.40626	Sterimol/B2: 2.53242	Sterimol/B3: 4.47187
Sterimol/B4: 9.28704	Sterimol/L: 15.7215

Surface and Volume Properties
Accessible surface: 570.86	Positive charged surface: 370.21	Negative charged surface: 195.971	Volume: 292.25
Hydrophobic surface: 505.99	Hydrophilic surface: 64.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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.