MMsINC Database Search


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MMsINC code: MMs02489598

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)c1ccccc1)/C(OCC)=O

InChI:

InChI=1/C19H18O4/c1-3-23-19(21)17(18(20)15-7-5-4-6-8-15)13-14-9-11-16(22-2)12-10-14/h4-13H,3H2,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0286 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.75886	SlogP: 3.5246	Reactive groups: 1

Topological Properties
Globularity: 0.0655578	Sterimol/B1: 3.02839	Sterimol/B2: 4.51995	Sterimol/B3: 4.64966
Sterimol/B4: 6.6896	Sterimol/L: 16.3667

Surface and Volume Properties
Accessible surface: 568.555	Positive charged surface: 355.306	Negative charged surface: 213.249	Volume: 304.625
Hydrophobic surface: 477.018	Hydrophilic surface: 91.537

Pharmacophoric Properties
Hydrogen bond donors: 0	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.