MMsINC Database Search


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MMsINC code: MMs02999299

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O(C(=O)C(Cc1ccccc1)(C(OCC)=O)C)CC

InChI:

InChI=1/C15H20O4/c1-4-18-13(16)15(3,14(17)19-5-2)11-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1738 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -2.84892	SlogP: 2.36157	Reactive groups: 0

Topological Properties
Globularity: 0.103981	Sterimol/B1: 2.41416	Sterimol/B2: 3.32221	Sterimol/B3: 3.80815
Sterimol/B4: 8.49743	Sterimol/L: 14.766

Surface and Volume Properties
Accessible surface: 520.463	Positive charged surface: 338.366	Negative charged surface: 182.097	Volume: 269.375
Hydrophobic surface: 414.955	Hydrophilic surface: 105.508

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

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.