MMsINC Database Search


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MMsINC code: MMs02248561

Type: Neutral
Formula: C₁₅H₂₀O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)CCCC(C(O)=O)C(O)=O

InChI:

InChI=1/C15H20O7/c1-20-11-7-9(8-12(21-2)13(11)22-3)5-4-6-10(14(16)17)15(18)19/h7-8,10H,4-6H2,1-3H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1859 kcal/mol

Physical Properties
Molecular Weight: 312.318 g/mol	logS: -2.34965	SlogP: 1.82047	Reactive groups: 0

Topological Properties
Globularity: 0.0647585	Sterimol/B1: 2.40589	Sterimol/B2: 3.28811	Sterimol/B3: 3.88922
Sterimol/B4: 9.40051	Sterimol/L: 16.7558

Surface and Volume Properties
Accessible surface: 576.687	Positive charged surface: 445.861	Negative charged surface: 130.827	Volume: 286.125
Hydrophobic surface: 385.241	Hydrophilic surface: 191.446

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02248562
NCID-ZINC01594178