MMsINC Database Search


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MMsINC code: MMs00455687

Type: Neutral
Formula: C₁₀H₁₅NO₂

SMILES:

OC(CNCc1ccccc1)CO

InChI:

InChI=1/C10H15NO2/c12-8-10(13)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3408 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -0.7203	SlogP: 0.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0656321	Sterimol/B1: 2.33615	Sterimol/B2: 3.5699	Sterimol/B3: 3.81516
Sterimol/B4: 3.92195	Sterimol/L: 14.3551

Surface and Volume Properties
Accessible surface: 420.492	Positive charged surface: 287.031	Negative charged surface: 133.461	Volume: 189.625
Hydrophobic surface: 307.912	Hydrophilic surface: 112.58

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00455688
AURORAFEINCHEMIE-ZINC03190139