MMsINC Database Search


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MMsINC code: MMs00597400

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(OCC)c2)C(=CC1=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0183 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -4.50943	SlogP: 3.1878	Reactive groups: 0

Topological Properties
Globularity: 0.035244	Sterimol/B1: 2.14865	Sterimol/B2: 2.47309	Sterimol/B3: 3.12785
Sterimol/B4: 8.3495	Sterimol/L: 14.0635

Surface and Volume Properties
Accessible surface: 472.102	Positive charged surface: 301.544	Negative charged surface: 170.559	Volume: 231.75
Hydrophobic surface: 348.713	Hydrophilic surface: 123.389

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.