MMsINC Database Search


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MMsINC code: MMs01414694

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)C1CC1

InChI:

InChI=1/C15H14O4/c1-9-2-5-12-11(7-14(16)19-13(12)6-9)8-18-15(17)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3084 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.97154	SlogP: 2.25062	Reactive groups: 0

Topological Properties
Globularity: 0.0207616	Sterimol/B1: 2.63723	Sterimol/B2: 3.10068	Sterimol/B3: 3.1476
Sterimol/B4: 6.73617	Sterimol/L: 16.02

Surface and Volume Properties
Accessible surface: 499.895	Positive charged surface: 283.949	Negative charged surface: 215.946	Volume: 243.75
Hydrophobic surface: 355.711	Hydrophilic surface: 144.184

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.