MMsINC Database Search


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MMsINC code: MMs03187238

Type: Neutral
Formula: C₁₀H₁₅NO₂

SMILES:

O(Cc1ccccc1)CC(N)CO

InChI:

InChI=1/C10H15NO2/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1739 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -0.9899	SlogP: 0.7892	Reactive groups: 0

Topological Properties
Globularity: 0.077818	Sterimol/B1: 2.19844	Sterimol/B2: 3.48393	Sterimol/B3: 3.91913
Sterimol/B4: 4.11558	Sterimol/L: 14.2097

Surface and Volume Properties
Accessible surface: 424.523	Positive charged surface: 296.222	Negative charged surface: 128.301	Volume: 188.125
Hydrophobic surface: 311.139	Hydrophilic surface: 113.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03187239
PUBCHEM-ZINC04977740