MMsINC Database Search


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MMsINC code: MMs00115384

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CCC)C1=O

InChI:

InChI=1/C13H14O3/c1-3-4-11-8(2)10-6-5-9(14)7-12(10)16-13(11)15/h5-7,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9002 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -3.78684	SlogP: 2.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0436287	Sterimol/B1: 2.43741	Sterimol/B2: 3.27409	Sterimol/B3: 4.16099
Sterimol/B4: 4.41184	Sterimol/L: 13.7945

Surface and Volume Properties
Accessible surface: 425.288	Positive charged surface: 260.361	Negative charged surface: 164.927	Volume: 211.5
Hydrophobic surface: 297.605	Hydrophilic surface: 127.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.