MMsINC Database Search


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MMsINC code: MMs02250399

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)\C=C\c1ccccc1)C1CC(=O)C(CC=C)=C1C

InChI:

InChI=1/C18H18O3/c1-3-7-15-13(2)17(12-16(15)19)21-18(20)11-10-14-8-5-4-6-9-14/h3-6,8-11,17H,1,7,12H2,2H3/b11-10+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.223 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.17195	SlogP: 3.477	Reactive groups: 1

Topological Properties
Globularity: 0.046919	Sterimol/B1: 2.48718	Sterimol/B2: 2.50345	Sterimol/B3: 5.36665
Sterimol/B4: 5.56902	Sterimol/L: 18.8767

Surface and Volume Properties
Accessible surface: 563.26	Positive charged surface: 312.572	Negative charged surface: 250.688	Volume: 289.25
Hydrophobic surface: 440.419	Hydrophilic surface: 122.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.