MMsINC Database Search


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MMsINC code: MMs02656392

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)\C=C(\C(OC)=O)/c1ccc(O)cc1

InChI:

InChI=1/C17H16O4/c1-20-15-9-3-12(4-10-15)11-16(17(19)21-2)13-5-7-14(18)8-6-13/h3-11,18H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4004 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.73835	SlogP: 3.1144	Reactive groups: 0

Topological Properties
Globularity: 0.0852875	Sterimol/B1: 3.35383	Sterimol/B2: 3.70471	Sterimol/B3: 4.42114
Sterimol/B4: 6.47864	Sterimol/L: 15.6655

Surface and Volume Properties
Accessible surface: 527.389	Positive charged surface: 370.932	Negative charged surface: 156.457	Volume: 276.625
Hydrophobic surface: 428.995	Hydrophilic surface: 98.394

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.