MMsINC Database Search


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MMsINC code: MMs00489493

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(OC)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C14H16O3/c1-5-10-8(2)11-6-7-12(16-4)9(3)13(11)17-14(10)15/h6-7H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4871 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.84442	SlogP: 3.10612	Reactive groups: 0

Topological Properties
Globularity: 0.041903	Sterimol/B1: 2.10318	Sterimol/B2: 3.5998	Sterimol/B3: 4.36011
Sterimol/B4: 4.40028	Sterimol/L: 14.3671

Surface and Volume Properties
Accessible surface: 448.663	Positive charged surface: 309.303	Negative charged surface: 139.36	Volume: 229.25
Hydrophobic surface: 376.751	Hydrophilic surface: 71.912

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.