MMsINC Database Search


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MMsINC code: MMs02091873

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1c(cccc1OC)\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C18H18O5/c1-21-13-8-9-14(16(20)11-13)15(19)10-7-12-5-4-6-17(22-2)18(12)23-3/h4-11,20H,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.901 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.7527	SlogP: 3.3141	Reactive groups: 1

Topological Properties
Globularity: 0.0129684	Sterimol/B1: 2.61489	Sterimol/B2: 2.82306	Sterimol/B3: 2.92198
Sterimol/B4: 6.95616	Sterimol/L: 18.644

Surface and Volume Properties
Accessible surface: 580.996	Positive charged surface: 404.073	Negative charged surface: 176.922	Volume: 302.125
Hydrophobic surface: 482.401	Hydrophilic surface: 98.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.