MMsINC Database Search


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MMsINC code: MMs02247911

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7462 kcal/mol

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

Topological Properties
Globularity: 0.0895655	Sterimol/B1: 2.2183	Sterimol/B2: 3.68194	Sterimol/B3: 4.41664
Sterimol/B4: 5.32105	Sterimol/L: 16.7672

Surface and Volume Properties
Accessible surface: 505.08	Positive charged surface: 293.29	Negative charged surface: 211.79	Volume: 279.375
Hydrophobic surface: 400.248	Hydrophilic surface: 104.832

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:

MMs02247910
NCID-ZINC01593538