MMsINC Database Search


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MMsINC code: MMs03441882

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OC(CNCc1ccccc1)C

InChI:

InChI=1/C10H15NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2692 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.25005	SlogP: 1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0713764	Sterimol/B1: 2.94748	Sterimol/B2: 3.425	Sterimol/B3: 3.5097
Sterimol/B4: 3.86979	Sterimol/L: 13.3934

Surface and Volume Properties
Accessible surface: 405.449	Positive charged surface: 271.52	Negative charged surface: 133.93	Volume: 183.375
Hydrophobic surface: 317.426	Hydrophilic surface: 88.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03441883
PUBCHEM-ZINC05912747