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KEYORGANICS-ZINC04105427

MMsINC code: MMs02123232

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OCC1CN(C1)Cc1ccccc1

InChI:

InChI=1/C11H15NO/c13-9-11-7-12(8-11)6-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1445 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.27896	SlogP: 1.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0658277	Sterimol/B1: 2.88172	Sterimol/B2: 3.41934	Sterimol/B3: 3.48956
Sterimol/B4: 4.44616	Sterimol/L: 13.1955

Surface and Volume Properties
Accessible surface: 407.144	Positive charged surface: 212.717	Negative charged surface: 113.339	Volume: 193.125
Hydrophobic surface: 330.77	Hydrophilic surface: 76.374

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

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

MMs02123233
KEYORGANICS-ZINC04105427