MMsINC Database Search


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

MMsINC code: MMs02854256

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O(C)c1ccc(cc1)C1CCC1N

InChI:

InChI=1/C11H15NO/c1-13-9-4-2-8(3-5-9)10-6-7-11(10)12/h2-5,10-11H,6-7,12H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.704 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.58859	SlogP: 1.8999	Reactive groups: 0

Topological Properties
Globularity: 0.0982819	Sterimol/B1: 2.44272	Sterimol/B2: 3.47021	Sterimol/B3: 3.56262
Sterimol/B4: 5.06609	Sterimol/L: 12.8325

Surface and Volume Properties
Accessible surface: 391.14	Positive charged surface: 186.644	Negative charged surface: 74.5284	Volume: 188.5
Hydrophobic surface: 333.681	Hydrophilic surface: 57.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02854257
PUBCHEM-ZINC02018645