MMsINC Database Search


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MMsINC code: MMs01370399

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)C(CCC)C

InChI:

InChI=1/C15H20O4/c1-4-5-11(2)15(17)19-10-14(16)12-6-8-13(18-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0088 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.58968	SlogP: 2.8573	Reactive groups: 0

Topological Properties
Globularity: 0.0183679	Sterimol/B1: 2.29447	Sterimol/B2: 2.62509	Sterimol/B3: 3.50873
Sterimol/B4: 5.65746	Sterimol/L: 19.0521

Surface and Volume Properties
Accessible surface: 534.849	Positive charged surface: 368.043	Negative charged surface: 166.806	Volume: 269.375
Hydrophobic surface: 413.923	Hydrophilic surface: 120.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.