MMsINC Database Search


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MMsINC code: MMs02999287

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O(C(=O)\C=C\c1cccc(\C=C\C(OC)=O)c1C)C

InChI:

InChI=1/C15H16O4/c1-11-12(7-9-14(16)18-2)5-4-6-13(11)8-10-15(17)19-3/h4-10H,1-3H3/b9-7+,10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6297 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -3.6339	SlogP: 2.36742	Reactive groups: 0

Topological Properties
Globularity: 0.00661766	Sterimol/B1: 1.969	Sterimol/B2: 2.39409	Sterimol/B3: 2.51259
Sterimol/B4: 6.85958	Sterimol/L: 19.2664

Surface and Volume Properties
Accessible surface: 524.38	Positive charged surface: 333.73	Negative charged surface: 190.65	Volume: 256.375
Hydrophobic surface: 431.366	Hydrophilic surface: 93.014

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.