MMsINC Database Search


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MMsINC code: MMs01359736

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(=O)CCCCC)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H20O3/c1-3-4-5-6-15(17)18-11-14(16)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8646 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -4.32667	SlogP: 3.30122	Reactive groups: 1

Topological Properties
Globularity: 0.0108153	Sterimol/B1: 2.37527	Sterimol/B2: 2.51108	Sterimol/B3: 3.67308
Sterimol/B4: 4.14	Sterimol/L: 19.6259

Surface and Volume Properties
Accessible surface: 540.286	Positive charged surface: 357.825	Negative charged surface: 182.461	Volume: 261.625
Hydrophobic surface: 442.477	Hydrophilic surface: 97.809

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.