MMsINC Database Search


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MMsINC code: MMs00020266

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O(C(=O)C(C)=C)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C17H14O4/c1-11(2)17(20)21-13-8-9-14(15(18)10-13)16(19)12-6-4-3-5-7-12/h3-10,18H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2525 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.95508	SlogP: 3.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0605026	Sterimol/B1: 2.87064	Sterimol/B2: 3.57477	Sterimol/B3: 4.20858
Sterimol/B4: 5.72121	Sterimol/L: 17.1019

Surface and Volume Properties
Accessible surface: 531.227	Positive charged surface: 284.294	Negative charged surface: 246.933	Volume: 271.125
Hydrophobic surface: 391.659	Hydrophilic surface: 139.568

Pharmacophoric Properties
Hydrogen bond donors: 1	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.