MMsINC Database Search


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MMsINC code: MMs03133423

Type: Ionized
Formula: C₁₉H₂₁O₅-

SMILES:

O=C1C(CCCCCCCCC(=O)[O-])C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H22O5/c20-16(21)12-6-4-2-1-3-5-11-15-17(22)13-9-7-8-10-14(13)18(23)19(15)24/h7-10,15H,1-6,11-12H2,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9171 kcal/mol

Physical Properties
Molecular Weight: 329.372 g/mol	logS: -5.34922	SlogP: 2.1216	Reactive groups: 0

Topological Properties
Globularity: 0.0506535	Sterimol/B1: 2.6295	Sterimol/B2: 3.6296	Sterimol/B3: 5.19926
Sterimol/B4: 5.6351	Sterimol/L: 20.6246

Surface and Volume Properties
Accessible surface: 608.642	Positive charged surface: 356.978	Negative charged surface: 251.664	Volume: 318.75
Hydrophobic surface: 402.305	Hydrophilic surface: 206.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03133421
PUBCHEM-ZINC04552440