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MMsINC code: MMs02544588

Type: Ionized
Formula: C₁₁H₁₅N₂O₂+

SMILES:

Oc1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI:

InChI=1/C11H14N2O2/c14-10-3-1-9(2-4-10)11(15)13-7-5-12-6-8-13/h1-4,12,14H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3407 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -0.95446	SlogP: -0.5886	Reactive groups: 0

Topological Properties
Globularity: 0.141333	Sterimol/B1: 2.44047	Sterimol/B2: 4.11159	Sterimol/B3: 4.23346
Sterimol/B4: 4.87566	Sterimol/L: 12.8305

Surface and Volume Properties
Accessible surface: 419.843	Positive charged surface: 309.771	Negative charged surface: 110.072	Volume: 203.875
Hydrophobic surface: 280.759	Hydrophilic surface: 139.084

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

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Parent related molecule:

MMs02544587
OAKWOOD-ZINC02528769