MMsINC Database Search


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MMsINC code: MMs03275867

Type: Ionized
Formula: C₁₁H₁₇NO₂

SMILES:

OCC([NH2+]Cc1ccccc1)(C[O-])C

InChI:

InChI=1/C11H16NO2/c1-11(8-13,9-14)12-7-10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3/q-1/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.539 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.09464	SlogP: 0.1979	Reactive groups: 0

Topological Properties
Globularity: 0.122911	Sterimol/B1: 2.45341	Sterimol/B2: 2.7508	Sterimol/B3: 4.71521
Sterimol/B4: 5.3579	Sterimol/L: 12.9253

Surface and Volume Properties
Accessible surface: 412.272	Positive charged surface: 257.779	Negative charged surface: 154.493	Volume: 206.125
Hydrophobic surface: 306.039	Hydrophilic surface: 106.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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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Parent related molecule:

MMs03275866
PUBCHEM-ZINC05458833