MMsINC Database Search


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MMsINC code: MMs02247906

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1ccc(cc1)C(O)C(C(O)=O)(C)c1ccccc1

InChI:

InChI=1/C17H18O4/c1-17(16(19)20,13-6-4-3-5-7-13)15(18)12-8-10-14(21-2)11-9-12/h3-11,15,18H,1-2H3,(H,19,20)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6014 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.10782	SlogP: 2.8666	Reactive groups: 0

Topological Properties
Globularity: 0.112687	Sterimol/B1: 2.39305	Sterimol/B2: 3.08479	Sterimol/B3: 5.37597
Sterimol/B4: 5.61373	Sterimol/L: 16.2747

Surface and Volume Properties
Accessible surface: 497.324	Positive charged surface: 307.206	Negative charged surface: 190.118	Volume: 275.875
Hydrophobic surface: 388.183	Hydrophilic surface: 109.141

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02247907
NCID-ZINC01593536