MMsINC Database Search


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MMsINC code: MMs00713904

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

OCCCNC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c19-11-5-10-18-16(20)14-8-3-1-6-12(14)13-7-2-4-9-15(13)17(21)22/h1-4,6-9,19H,5,10-11H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0274 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.18647	SlogP: 0.8293	Reactive groups: 0

Topological Properties
Globularity: 0.164263	Sterimol/B1: 3.13629	Sterimol/B2: 4.2923	Sterimol/B3: 4.70936
Sterimol/B4: 8.92103	Sterimol/L: 13.0807

Surface and Volume Properties
Accessible surface: 530.928	Positive charged surface: 303.56	Negative charged surface: 227.117	Volume: 284.25
Hydrophobic surface: 393.551	Hydrophilic surface: 137.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00713903
CHEMBRIDGE-ZINC02716161