MMsINC Database Search


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MMsINC code: MMs01242738

Type: Ionized
Formula: C₁₀H₁₄NO+

SMILES:

O=C(C([NH3+])Cc1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3841 kcal/mol

Physical Properties
Molecular Weight: 164.228 g/mol	logS: -1.42559	SlogP: 0.42857	Reactive groups: 0

Topological Properties
Globularity: 0.129556	Sterimol/B1: 2.62318	Sterimol/B2: 2.78966	Sterimol/B3: 3.72734
Sterimol/B4: 4.4524	Sterimol/L: 12.3762

Surface and Volume Properties
Accessible surface: 380.247	Positive charged surface: 243.078	Negative charged surface: 137.169	Volume: 181.125
Hydrophobic surface: 291.686	Hydrophilic surface: 88.561

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

search links for this molecule:

Parent related molecule:

MMs01242737
ENAMINE-ZINC01570964