MMsINC Database Search


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MMsINC code: MMs00758019

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

OC1(CC(O)=C(C(=O)C)C(C1C(=O)C)c1ccc(O)cc1)C

InChI:

InChI=1/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,15-16,20-22H,8H2,1-3H3/t15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7399 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -1.71134	SlogP: 2.2368	Reactive groups: 1

Topological Properties
Globularity: 0.247208	Sterimol/B1: 2.31468	Sterimol/B2: 2.60015	Sterimol/B3: 4.93287
Sterimol/B4: 8.74186	Sterimol/L: 12.7717

Surface and Volume Properties
Accessible surface: 501.765	Positive charged surface: 306.681	Negative charged surface: 195.084	Volume: 287.375
Hydrophobic surface: 323.203	Hydrophilic surface: 178.562

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00758022
CHEMBRIDGE-ZINC03984644