MMsINC Database Search


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MMsINC code: MMs02349438

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

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

InChI:

InChI=1/C18H16O4/c1-2-21-17(19)13-16(14-9-5-3-6-10-14)22-18(20)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2716 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.74973	SlogP: 3.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0758213	Sterimol/B1: 3.27907	Sterimol/B2: 3.85234	Sterimol/B3: 4.48339
Sterimol/B4: 9.09987	Sterimol/L: 13.5498

Surface and Volume Properties
Accessible surface: 559.265	Positive charged surface: 322.461	Negative charged surface: 236.804	Volume: 286.875
Hydrophobic surface: 486.19	Hydrophilic surface: 73.075

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.