MMsINC Database Search


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MMsINC code: MMs00326020

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C18H16O4/c1-20-16-5-3-2-4-13(16)6-8-15(19)14-7-9-17-18(12-14)22-11-10-21-17/h2-9,12H,10-11H2,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.641 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.26349	SlogP: 3.3625	Reactive groups: 1

Topological Properties
Globularity: 0.0072919	Sterimol/B1: 2.57456	Sterimol/B2: 2.87107	Sterimol/B3: 2.96761
Sterimol/B4: 7.1458	Sterimol/L: 17.0975

Surface and Volume Properties
Accessible surface: 546.321	Positive charged surface: 359.984	Negative charged surface: 186.337	Volume: 284.25
Hydrophobic surface: 486.099	Hydrophilic surface: 60.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.