MMsINC Database Search


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MMsINC code: MMs02425243

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

OC1(CC2C(C1)CCC=1CC(=O)CCC=12)C(=O)C

InChI:

InChI=1/C15H20O3/c1-9(16)15(18)7-11-3-2-10-6-12(17)4-5-13(10)14(11)8-15/h11,14,18H,2-8H2,1H3/t11-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1869 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -1.62228	SlogP: 2.1761	Reactive groups: 0

Topological Properties
Globularity: 0.168832	Sterimol/B1: 2.448	Sterimol/B2: 3.96006	Sterimol/B3: 4.18928
Sterimol/B4: 5.16935	Sterimol/L: 13.1485

Surface and Volume Properties
Accessible surface: 442.363	Positive charged surface: 308.54	Negative charged surface: 133.823	Volume: 243.5
Hydrophobic surface: 335.505	Hydrophilic surface: 106.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.