MMsINC Database Search


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MMsINC code: MMs02211272

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)CCCC

InChI:

InChI=1/C18H19NO3/c1-2-3-5-13-8-10-14(11-9-13)17(20)19-16-7-4-6-15(12-16)18(21)22/h4,6-12H,2-3,5H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1051 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -5.6043	SlogP: 2.64497	Reactive groups: 0

Topological Properties
Globularity: 0.0303207	Sterimol/B1: 2.47623	Sterimol/B2: 4.33698	Sterimol/B3: 4.56705
Sterimol/B4: 4.67325	Sterimol/L: 19.6403

Surface and Volume Properties
Accessible surface: 569.483	Positive charged surface: 320.287	Negative charged surface: 249.196	Volume: 298.5
Hydrophobic surface: 418.964	Hydrophilic surface: 150.519

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:

MMs02211271
NANOSIN-ZINC04747586