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OAKWOOD-ZINC02528180

MMsINC code: MMs02544435

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CC)c1ccccc1CCN

InChI:

InChI=1/C10H15NO/c1-2-12-10-6-4-3-5-9(10)7-8-11/h3-6H,2,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1833 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.48886	SlogP: 1.58647	Reactive groups: 0

Topological Properties
Globularity: 0.0933477	Sterimol/B1: 2.71647	Sterimol/B2: 2.73974	Sterimol/B3: 3.37087
Sterimol/B4: 7.00256	Sterimol/L: 10.3165

Surface and Volume Properties
Accessible surface: 394.947	Positive charged surface: 284.243	Negative charged surface: 110.704	Volume: 180.25
Hydrophobic surface: 304.328	Hydrophilic surface: 90.619

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

MMs02544436
OAKWOOD-ZINC02528180