MMsINC Database Search


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MMsINC code: MMs00871149

Type: Ionized
Formula: C₁₇H₁₉O₅-

SMILES:

O1c2c(ccc(OC(C(=O)[O-])C)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C17H20O5/c1-4-5-6-12-9-15(18)22-16-10(2)14(8-7-13(12)16)21-11(3)17(19)20/h7-9,11H,4-6H2,1-3H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.624 kcal/mol

Physical Properties
Molecular Weight: 303.334 g/mol	logS: -5.44141	SlogP: 2.00482	Reactive groups: 0

Topological Properties
Globularity: 0.0574184	Sterimol/B1: 2.21611	Sterimol/B2: 2.64347	Sterimol/B3: 4.77481
Sterimol/B4: 8.66778	Sterimol/L: 15.6822

Surface and Volume Properties
Accessible surface: 554.487	Positive charged surface: 331.164	Negative charged surface: 223.323	Volume: 290.875
Hydrophobic surface: 369.349	Hydrophilic surface: 185.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00871148
CHEMDIV-ZINC02147842