MMsINC Database Search


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MMsINC code: MMs01785982

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

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

InChI:

InChI=1/C15H16O4/c1-3-4-5-6-15(17)19-11-14(16)12-7-9-13(18-2)10-8-12/h3-10H,11H2,1-2H3/b4-3+,6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.879 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.10769	SlogP: 2.5534	Reactive groups: 0

Topological Properties
Globularity: 0.0049617	Sterimol/B1: 2.37506	Sterimol/B2: 2.37575	Sterimol/B3: 3.19465
Sterimol/B4: 4.66341	Sterimol/L: 20.1086

Surface and Volume Properties
Accessible surface: 540.267	Positive charged surface: 328.298	Negative charged surface: 211.969	Volume: 259.125
Hydrophobic surface: 435.543	Hydrophilic surface: 104.724

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