MMsINC Database Search


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MMsINC code: MMs02497663

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O(C)c1c2c(ccc1)C(=O)c1c(c(O)c(cc1)C(O)C(O)CCC)C2=O

InChI:

InChI=1/C20H20O6/c1-3-5-13(21)18(23)12-9-8-11-16(19(12)24)20(25)15-10(17(11)22)6-4-7-14(15)26-2/h4,6-9,13,18,21,23-24H,3,5H2,1-2H3/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.108 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -4.18611	SlogP: 2.4661	Reactive groups: 0

Topological Properties
Globularity: 0.0413532	Sterimol/B1: 2.65897	Sterimol/B2: 4.02259	Sterimol/B3: 4.18048
Sterimol/B4: 6.86688	Sterimol/L: 17.2304

Surface and Volume Properties
Accessible surface: 595.409	Positive charged surface: 394.758	Negative charged surface: 200.651	Volume: 331
Hydrophobic surface: 415.822	Hydrophilic surface: 179.587

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.