MMsINC Database Search


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MMsINC code: MMs02258090

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

O(C(=O)CC[NH2+]Cc1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-14-11(13)7-8-12-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7898 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.39108	SlogP: 0.5795	Reactive groups: 1

Topological Properties
Globularity: 0.0541028	Sterimol/B1: 2.37669	Sterimol/B2: 3.64181	Sterimol/B3: 3.65822
Sterimol/B4: 3.74673	Sterimol/L: 15.6214

Surface and Volume Properties
Accessible surface: 448.089	Positive charged surface: 322.32	Negative charged surface: 125.769	Volume: 205.375
Hydrophobic surface: 371.817	Hydrophilic surface: 76.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02258089
NCID-ZINC01605967