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OAKWOOD-ZINC02528180

MMsINC code: MMs02544436

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

O(CC)c1ccccc1CC[NH3+]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2717 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.46447	SlogP: 0.86967	Reactive groups: 0

Topological Properties
Globularity: 0.0921978	Sterimol/B1: 2.16738	Sterimol/B2: 2.75039	Sterimol/B3: 2.97354
Sterimol/B4: 8.99718	Sterimol/L: 10.0967

Surface and Volume Properties
Accessible surface: 401.546	Positive charged surface: 305.537	Negative charged surface: 96.0088	Volume: 186.625
Hydrophobic surface: 299.629	Hydrophilic surface: 101.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02544435
OAKWOOD-ZINC02528180