MMsINC Database Search


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MMsINC code: MMs02668446

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(ccc(OC(=O)C3CCC3)c2)C(=CC1=O)C

InChI:

InChI=1/C15H14O4/c1-9-7-14(16)19-13-8-11(5-6-12(9)13)18-15(17)10-3-2-4-10/h5-8,10H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.097 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.27164	SlogP: 2.7144	Reactive groups: 0

Topological Properties
Globularity: 0.0376445	Sterimol/B1: 3.01608	Sterimol/B2: 3.10952	Sterimol/B3: 3.61016
Sterimol/B4: 6.37939	Sterimol/L: 15.2948

Surface and Volume Properties
Accessible surface: 486.397	Positive charged surface: 160.857	Negative charged surface: 158.283	Volume: 242.125
Hydrophobic surface: 385.56	Hydrophilic surface: 100.837

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.