MMsINC Database Search


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MMsINC code: MMs00619820

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(OCC)c2C)C(C)=C(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2676 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.65641	SlogP: 3.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0208601	Sterimol/B1: 2.50522	Sterimol/B2: 2.51734	Sterimol/B3: 3.82503
Sterimol/B4: 5.07165	Sterimol/L: 14.2501

Surface and Volume Properties
Accessible surface: 460.309	Positive charged surface: 299.856	Negative charged surface: 160.453	Volume: 235.125
Hydrophobic surface: 383.588	Hydrophilic surface: 76.721

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.