MMsINC Database Search


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MMsINC code: MMs02326813

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C(=O)C1CC=CCC1C(O)=O)CCOCc1ccccc1

InChI:

InChI=1/C17H20O5/c18-16(19)14-8-4-5-9-15(14)17(20)22-11-10-21-12-13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,18,19)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9926 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -1.83655	SlogP: 2.6798	Reactive groups: 0

Topological Properties
Globularity: 0.127291	Sterimol/B1: 2.69497	Sterimol/B2: 4.00768	Sterimol/B3: 4.28301
Sterimol/B4: 5.93297	Sterimol/L: 15.5365

Surface and Volume Properties
Accessible surface: 569.53	Positive charged surface: 392.177	Negative charged surface: 177.353	Volume: 291.125
Hydrophobic surface: 439.979	Hydrophilic surface: 129.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02326814
NCID-ZINC01695990