MMsINC Database Search


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MMsINC code: MMs03418367

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O1c2cc(O)c(cc2CC1C(C)=C)C(=O)C

InChI:

InChI=1/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0226 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.08263	SlogP: 2.47437	Reactive groups: 0

Topological Properties
Globularity: 0.0772907	Sterimol/B1: 1.969	Sterimol/B2: 3.64608	Sterimol/B3: 4.66364
Sterimol/B4: 4.83236	Sterimol/L: 13.5067

Surface and Volume Properties
Accessible surface: 436.907	Positive charged surface: 262.465	Negative charged surface: 174.442	Volume: 214.875
Hydrophobic surface: 309.495	Hydrophilic surface: 127.412

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.