MMsINC Database Search


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MMsINC code: MMs01746647

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1C2C(C(=C)C1=O)C(O)C1(C(C2)=CCCC1C)C

InChI:

InChI=1/C15H20O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h6,8,11-13,16H,2,4-5,7H2,1,3H3/t8-,11-,12-,13+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.314 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -2.28815	SlogP: 2.2114	Reactive groups: 0

Topological Properties
Globularity: 0.234562	Sterimol/B1: 2.14014	Sterimol/B2: 2.2503	Sterimol/B3: 5.45196
Sterimol/B4: 6.0805	Sterimol/L: 12.1072

Surface and Volume Properties
Accessible surface: 431.21	Positive charged surface: 282.128	Negative charged surface: 149.081	Volume: 243.5
Hydrophobic surface: 267.589	Hydrophilic surface: 163.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.