MMsINC Database Search


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MMsINC code: MMs01874739

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7604 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -4.19917	SlogP: 3.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0365006	Sterimol/B1: 2.46157	Sterimol/B2: 3.48029	Sterimol/B3: 3.89807
Sterimol/B4: 4.60324	Sterimol/L: 15.311

Surface and Volume Properties
Accessible surface: 453.649	Positive charged surface: 301.79	Negative charged surface: 151.859	Volume: 230.5
Hydrophobic surface: 365.338	Hydrophilic surface: 88.311

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.