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NANOSIN-ZINC01513364

MMsINC code: MMs02197764

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c20-17(15-7-3-4-8-16(15)18(21)22)19-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-16H,3-4,7-8H2,(H,19,20)(H,21,22)/p-1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3347 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.81692	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0898726	Sterimol/B1: 3.85168	Sterimol/B2: 3.92735	Sterimol/B3: 4.21939
Sterimol/B4: 5.22075	Sterimol/L: 15.7711

Surface and Volume Properties
Accessible surface: 536.362	Positive charged surface: 306.971	Negative charged surface: 218.259	Volume: 288.875
Hydrophobic surface: 439.739	Hydrophilic surface: 96.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02197763
NANOSIN-ZINC01513364