MMsINC Database Search


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MMsINC code: MMs02012278

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1CCOc2c1cc(cc2)\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C17H14O4/c18-14-4-2-1-3-13(14)15(19)7-5-12-6-8-16-17(11-12)21-10-9-20-16/h1-8,11,18H,9-10H2/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6779 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.85116	SlogP: 3.0595	Reactive groups: 1

Topological Properties
Globularity: 0.00712994	Sterimol/B1: 2.56178	Sterimol/B2: 2.85765	Sterimol/B3: 2.93544
Sterimol/B4: 5.89958	Sterimol/L: 17.0421

Surface and Volume Properties
Accessible surface: 518.188	Positive charged surface: 313.07	Negative charged surface: 205.118	Volume: 266.125
Hydrophobic surface: 426.086	Hydrophilic surface: 92.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.