MMsINC Database Search


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MMsINC code: MMs02179064

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

O=C1C(COC(=O)c2ccccc2)C(CCC1C(C)C)C

InChI:

InChI=1/C18H24O3/c1-12(2)15-10-9-13(3)16(17(15)19)11-21-18(20)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9481 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -4.55139	SlogP: 3.7308	Reactive groups: 0

Topological Properties
Globularity: 0.0608786	Sterimol/B1: 2.17811	Sterimol/B2: 2.71587	Sterimol/B3: 3.64996
Sterimol/B4: 9.01427	Sterimol/L: 15.2064

Surface and Volume Properties
Accessible surface: 546.661	Positive charged surface: 357.787	Negative charged surface: 188.875	Volume: 301.125
Hydrophobic surface: 443.121	Hydrophilic surface: 103.54

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