MMsINC Database Search


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MMsINC code: MMs02227846

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

O(C(CC=C)c1ccc(cc1)C(C)C)C(=O)C

InChI:

InChI=1/C15H20O2/c1-5-6-15(17-12(4)16)14-9-7-13(8-10-14)11(2)3/h5,7-11,15H,1,6H2,2-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8655 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -3.96993	SlogP: 4.0858	Reactive groups: 0

Topological Properties
Globularity: 0.082555	Sterimol/B1: 3.27909	Sterimol/B2: 3.62857	Sterimol/B3: 3.66578
Sterimol/B4: 6.19656	Sterimol/L: 13.9974

Surface and Volume Properties
Accessible surface: 501.841	Positive charged surface: 312.06	Negative charged surface: 189.781	Volume: 253.75
Hydrophobic surface: 390.31	Hydrophilic surface: 111.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.