MMsINC Database Search


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MMsINC code: MMs01264150

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O(C)c1ccc(cc1O)\C=C\1/CCc2c(cccc2)C/1=O

InChI:

InChI=1/C18H16O3/c1-21-17-9-6-12(11-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9-11,19H,7-8H2,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.812 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.04077	SlogP: 3.61327	Reactive groups: 1

Topological Properties
Globularity: 0.0417577	Sterimol/B1: 2.20329	Sterimol/B2: 2.54781	Sterimol/B3: 4.00751
Sterimol/B4: 6.18641	Sterimol/L: 16.1531

Surface and Volume Properties
Accessible surface: 512.608	Positive charged surface: 324.686	Negative charged surface: 187.922	Volume: 272.625
Hydrophobic surface: 420.178	Hydrophilic surface: 92.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.