MMsINC Database Search


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MMsINC code: MMs02334449

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C(=O)C(CCCc2cc(OC)c(OC)cc2)C(=O)CC1C

InChI:

InChI=1/C17H22O5/c1-11-9-14(18)13(17(19)22-11)6-4-5-12-7-8-15(20-2)16(10-12)21-3/h7-8,10-11,13H,4-6,9H2,1-3H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0477 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -3.40508	SlogP: 2.54717	Reactive groups: 0

Topological Properties
Globularity: 0.0483516	Sterimol/B1: 2.68757	Sterimol/B2: 3.05739	Sterimol/B3: 4.48393
Sterimol/B4: 6.85537	Sterimol/L: 16.8569

Surface and Volume Properties
Accessible surface: 574.061	Positive charged surface: 406.829	Negative charged surface: 167.232	Volume: 298.75
Hydrophobic surface: 444.206	Hydrophilic surface: 129.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.