MMsINC Database Search


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MMsINC code: MMs02455341

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O(C(=O)\C(=C(\C(OC)=O)/c1ccccc1)\c1ccccc1)C

InChI:

InChI=1/C18H16O4/c1-21-17(19)15(13-9-5-3-6-10-13)16(18(20)22-2)14-11-7-4-8-12-14/h3-12H,1-2H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6577 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.46768	SlogP: 2.9434	Reactive groups: 0

Topological Properties
Globularity: 0.175421	Sterimol/B1: 2.46481	Sterimol/B2: 2.6262	Sterimol/B3: 4.31469
Sterimol/B4: 8.50472	Sterimol/L: 11.9612

Surface and Volume Properties
Accessible surface: 539.258	Positive charged surface: 372.829	Negative charged surface: 166.428	Volume: 289.5
Hydrophobic surface: 489.88	Hydrophilic surface: 49.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.