MMsINC Database Search


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MMsINC code: MMs00018636

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OC(CCNC)c1ccccc1

InChI:

InChI=1/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6834 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.12461	SlogP: 1.425	Reactive groups: 0

Topological Properties
Globularity: 0.0708687	Sterimol/B1: 2.48409	Sterimol/B2: 3.65394	Sterimol/B3: 3.6775
Sterimol/B4: 3.68704	Sterimol/L: 13.4007

Surface and Volume Properties
Accessible surface: 393.825	Positive charged surface: 281.498	Negative charged surface: 112.327	Volume: 181.875
Hydrophobic surface: 330.8	Hydrophilic surface: 63.025

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

MMs00018637
ACROSORGANICS-ZINC04977394