MMsINC Database Search


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MMsINC code: MMs00837938

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

O1c2c(ccc(OC)c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C14H16O4/c1-8(15)6-12-9(2)11-5-4-10(17-3)7-13(11)18-14(12)16/h4-5,7-8,15H,6H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7464 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -3.16796	SlogP: 2.1586	Reactive groups: 0

Topological Properties
Globularity: 0.0447356	Sterimol/B1: 2.10124	Sterimol/B2: 2.6587	Sterimol/B3: 3.46592
Sterimol/B4: 6.38143	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 465.514	Positive charged surface: 308.542	Negative charged surface: 156.972	Volume: 237.875
Hydrophobic surface: 344.798	Hydrophilic surface: 120.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.