MMsINC Database Search


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MMsINC code: MMs01390280

Type: Neutral
Formula: C₁₅H₁₆O₆

SMILES:

O1CCC(OC(=O)\C=C\c2cc(OC)ccc2OC)C1=O

InChI:

InChI=1/C15H16O6/c1-18-11-4-5-12(19-2)10(9-11)3-6-14(16)21-13-7-8-20-15(13)17/h3-6,9,13H,7-8H2,1-2H3/b6-3+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7268 kcal/mol

Physical Properties
Molecular Weight: 292.287 g/mol	logS: -3.13197	SlogP: 1.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0248975	Sterimol/B1: 2.57317	Sterimol/B2: 3.41477	Sterimol/B3: 3.7301
Sterimol/B4: 9.22042	Sterimol/L: 15.6155

Surface and Volume Properties
Accessible surface: 543.908	Positive charged surface: 377.045	Negative charged surface: 166.862	Volume: 267.625
Hydrophobic surface: 430.533	Hydrophilic surface: 113.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.