MMsINC Database Search


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MMsINC code: MMs02737715

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1c2cc(ccc2OC1)C(C1C(=O)CCCC1=O)C=1C(=O)CCCC=1O

InChI:

InChI=1/C20H20O6/c21-12-3-1-4-13(22)19(12)18(20-14(23)5-2-6-15(20)24)11-7-8-16-17(9-11)26-10-25-16/h7-9,18-19,23H,1-6,10H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2576 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -2.41849	SlogP: 3.0023	Reactive groups: 1

Topological Properties
Globularity: 0.199639	Sterimol/B1: 2.97869	Sterimol/B2: 5.40139	Sterimol/B3: 5.67043
Sterimol/B4: 6.36415	Sterimol/L: 13.9515

Surface and Volume Properties
Accessible surface: 551.843	Positive charged surface: 384.874	Negative charged surface: 166.969	Volume: 320.75
Hydrophobic surface: 408.26	Hydrophilic surface: 143.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02737717
PUBCHEM-ZINC00755550