MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03733226

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(Cc1ccccc1)CC(N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8004 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.51965	SlogP: 1.8168	Reactive groups: 0

Topological Properties
Globularity: 0.136164	Sterimol/B1: 2.30692	Sterimol/B2: 2.40215	Sterimol/B3: 4.37588
Sterimol/B4: 5.00102	Sterimol/L: 12.0574

Surface and Volume Properties
Accessible surface: 407.668	Positive charged surface: 283.186	Negative charged surface: 124.482	Volume: 183.625
Hydrophobic surface: 320.979	Hydrophilic surface: 86.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03733227
PUBCHEM-ZINC06443085