MMsINC Database Search


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MMsINC code: MMs02247907

Type: Ionized
Formula: C₁₇H₁₇O₄-

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)/p-1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6369 kcal/mol

Physical Properties
Molecular Weight: 285.319 g/mol	logS: -3.36827	SlogP: 1.5319	Reactive groups: 0

Topological Properties
Globularity: 0.0926623	Sterimol/B1: 2.05917	Sterimol/B2: 4.10854	Sterimol/B3: 4.16379
Sterimol/B4: 5.45354	Sterimol/L: 16.7326

Surface and Volume Properties
Accessible surface: 499.386	Positive charged surface: 288.905	Negative charged surface: 210.481	Volume: 278.125
Hydrophobic surface: 398.766	Hydrophilic surface: 100.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02247906
NCID-ZINC01593536