MMsINC Database Search


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MMsINC code: MMs02169651

Type: Ionized
Formula: C₁₈H₁₅O₅-

SMILES:

O1c2c(cc(OCCCCC(=O)[O-])cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16O5/c19-17(20)7-3-4-10-22-12-8-9-16-14(11-12)18(21)13-5-1-2-6-15(13)23-16/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2293 kcal/mol

Physical Properties
Molecular Weight: 311.313 g/mol	logS: -4.59877	SlogP: 2.3223	Reactive groups: 0

Topological Properties
Globularity: 0.00678201	Sterimol/B1: 2.38302	Sterimol/B2: 2.38421	Sterimol/B3: 3.35723
Sterimol/B4: 5.33873	Sterimol/L: 20.1545

Surface and Volume Properties
Accessible surface: 556.92	Positive charged surface: 322.835	Negative charged surface: 234.085	Volume: 287.75
Hydrophobic surface: 418.215	Hydrophilic surface: 138.705

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

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:

MMs02169650
MAYBRIDGE-ZINC04344168