MMsINC Database Search


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MMsINC code: MMs00282657

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2cc(OC(=O)C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C15H14O4/c1-9(16)18-10-6-7-12-11-4-2-3-5-13(11)15(17)19-14(12)8-10/h6-8H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8859 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.40027	SlogP: 2.8585	Reactive groups: 0

Topological Properties
Globularity: 0.0335112	Sterimol/B1: 2.83831	Sterimol/B2: 3.12024	Sterimol/B3: 3.74549
Sterimol/B4: 5.07704	Sterimol/L: 15.0631

Surface and Volume Properties
Accessible surface: 466.872	Positive charged surface: 291.245	Negative charged surface: 175.627	Volume: 239.375
Hydrophobic surface: 365.344	Hydrophilic surface: 101.528

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.