MMsINC Database Search


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MMsINC code: MMs00098834

Type: Ionized
Formula: C₁₅H₁₈NO₃+

SMILES:

O1c2c(cccc2)C(O)=C(C[NH+]2CCCCC2)C1=O

InChI:

InChI=1/C15H17NO3/c17-14-11-6-2-3-7-13(11)19-15(18)12(14)10-16-8-4-1-5-9-16/h2-3,6-7,17H,1,4-5,8-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4941 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.08232	SlogP: 0.9435	Reactive groups: 0

Topological Properties
Globularity: 0.0953278	Sterimol/B1: 3.42682	Sterimol/B2: 3.93428	Sterimol/B3: 4.27172
Sterimol/B4: 4.41848	Sterimol/L: 14.5527

Surface and Volume Properties
Accessible surface: 477.156	Positive charged surface: 336.587	Negative charged surface: 140.57	Volume: 253.875
Hydrophobic surface: 382.415	Hydrophilic surface: 94.741

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

MMs00098833
ASINEX-ZINC00247561