MMsINC Database Search


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MMsINC code: MMs02484487

Type: Neutral
Formula: C₁₁H₁₅N₂O₂+

SMILES:

OC(=O)C1CC(=[N+](CC1)C)c1[nH]ccc1

InChI:

InChI=1/C11H14N2O2/c1-13-6-4-8(11(14)15)7-10(13)9-3-2-5-12-9/h2-3,5,8H,4,6-7H2,1H3,(H,14,15)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5591 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -0.23517	SlogP: 0.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0870583	Sterimol/B1: 2.37305	Sterimol/B2: 2.53713	Sterimol/B3: 3.35118
Sterimol/B4: 6.24258	Sterimol/L: 12.8128

Surface and Volume Properties
Accessible surface: 409.453	Positive charged surface: 292.504	Negative charged surface: 116.949	Volume: 204.5
Hydrophobic surface: 266.77	Hydrophilic surface: 142.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs02484488
NCID-ZINC05663660