MMsINC Database Search


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MMsINC code: MMs02596424

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(C(CC)C(OCCCC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H24O3/c1-3-5-15-22-20(21)19(4-2)23-18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-14,19H,3-5,15H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6839 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -5.84299	SlogP: 4.8543	Reactive groups: 0

Topological Properties
Globularity: 0.0651353	Sterimol/B1: 2.43178	Sterimol/B2: 3.97027	Sterimol/B3: 4.2028
Sterimol/B4: 5.98427	Sterimol/L: 20.6508

Surface and Volume Properties
Accessible surface: 624.894	Positive charged surface: 385.05	Negative charged surface: 230.011	Volume: 325.5
Hydrophobic surface: 540.937	Hydrophilic surface: 83.957

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.