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OAKWOOD-ZINC02528181

MMsINC code: MMs02544437

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CC)c1ccc(cc1)CCN

InChI:

InChI=1/C10H15NO/c1-2-12-10-5-3-9(4-6-10)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)=31.6809 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: 0.0450336	Sterimol/B1: 2.46139	Sterimol/B2: 3.16287	Sterimol/B3: 3.37856
Sterimol/B4: 4.12785	Sterimol/L: 14.063

Surface and Volume Properties
Accessible surface: 401.963	Positive charged surface: 289.651	Negative charged surface: 112.312	Volume: 181.75
Hydrophobic surface: 303.969	Hydrophilic surface: 97.994

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

MMs02544438
OAKWOOD-ZINC02528181