MMsINC Database Search


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MMsINC code: MMs00619527

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H18O3/c1-12-5-8-15(9-6-12)18(20)21-11-17(19)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1422 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.28762	SlogP: 3.65156	Reactive groups: 0

Topological Properties
Globularity: 0.00795159	Sterimol/B1: 2.50543	Sterimol/B2: 2.51862	Sterimol/B3: 4.59481
Sterimol/B4: 5.06947	Sterimol/L: 17.6379

Surface and Volume Properties
Accessible surface: 549.149	Positive charged surface: 323.351	Negative charged surface: 225.798	Volume: 287.75
Hydrophobic surface: 488.099	Hydrophilic surface: 61.05

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.