MMsINC Database Search


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MMsINC code: MMs00061604

Type: Ionized
Formula: C₁₆H₁₆NO₅-

SMILES:

o1c2c(CCCC2)c(C(=O)NCc2occ(c2)C(=O)[O-])c1C

InChI:

InChI=1/C16H17NO5/c1-9-14(12-4-2-3-5-13(12)22-9)15(18)17-7-11-6-10(8-21-11)16(19)20/h6,8H,2-5,7H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.36085 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -4.28118	SlogP: 1.61966	Reactive groups: 0

Topological Properties
Globularity: 0.0378009	Sterimol/B1: 1.99273	Sterimol/B2: 2.53353	Sterimol/B3: 3.4701
Sterimol/B4: 8.37746	Sterimol/L: 15.1828

Surface and Volume Properties
Accessible surface: 538.82	Positive charged surface: 318.583	Negative charged surface: 220.237	Volume: 276.25
Hydrophobic surface: 388.812	Hydrophilic surface: 150.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00061603
ASINEX-ZINC00036321