MMsINC Database Search


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MMsINC code: MMs02900384

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

O(CC[NH2+]CCOC)c1ccccc1

InChI:

InChI=1/C11H17NO2/c1-13-9-7-12-8-10-14-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8314 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -1.32045	SlogP: 0.2752	Reactive groups: 0

Topological Properties
Globularity: 0.105949	Sterimol/B1: 2.2759	Sterimol/B2: 2.50036	Sterimol/B3: 4.61257
Sterimol/B4: 6.15572	Sterimol/L: 13.9294

Surface and Volume Properties
Accessible surface: 460.175	Positive charged surface: 368.052	Negative charged surface: 92.1235	Volume: 214.375
Hydrophobic surface: 426.669	Hydrophilic surface: 33.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02900383
PUBCHEM-ZINC02555556