MMsINC Database Search


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MMsINC code: MMs02091781

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1456 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.70232	SlogP: 3.3055	Reactive groups: 1

Topological Properties
Globularity: 0.101172	Sterimol/B1: 2.87989	Sterimol/B2: 3.45606	Sterimol/B3: 5.35622
Sterimol/B4: 7.12882	Sterimol/L: 16.7169

Surface and Volume Properties
Accessible surface: 551.575	Positive charged surface: 362.38	Negative charged surface: 189.195	Volume: 277.25
Hydrophobic surface: 464.445	Hydrophilic surface: 87.13

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.