MMsINC Database Search


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MMsINC code: MMs01583943

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O(C)c1cc(ccc1)C(=O)\C=C\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H16O4/c1-21-16-5-3-4-15(12-16)17(19)11-8-13-6-9-14(10-7-13)18(20)22-2/h3-12H,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2533 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.39562	SlogP: 3.3779	Reactive groups: 1

Topological Properties
Globularity: 0.00329977	Sterimol/B1: 2.37493	Sterimol/B2: 2.37715	Sterimol/B3: 3.98872
Sterimol/B4: 5.22857	Sterimol/L: 19.6718

Surface and Volume Properties
Accessible surface: 569.995	Positive charged surface: 350.051	Negative charged surface: 219.944	Volume: 289.625
Hydrophobic surface: 484.063	Hydrophilic surface: 85.932

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.