MMsINC Database Search


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MMsINC code: MMs02572697

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(C(=O)c1ccccc1)C)C(=O)CCc1ccccc1

InChI:

InChI=1/C18H18O3/c1-14(18(20)16-10-6-3-7-11-16)21-17(19)13-12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7655 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.13646	SlogP: 3.43377	Reactive groups: 1

Topological Properties
Globularity: 0.0469916	Sterimol/B1: 2.1155	Sterimol/B2: 3.09948	Sterimol/B3: 4.37355
Sterimol/B4: 6.17493	Sterimol/L: 18.5497

Surface and Volume Properties
Accessible surface: 560.677	Positive charged surface: 310.414	Negative charged surface: 250.263	Volume: 285.625
Hydrophobic surface: 477.488	Hydrophilic surface: 83.189

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.