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PUBCHEM-ZINC02570867

MMsINC code: MMs02902691

Type: Ionized
Formula: C₉H₁₄NO+

SMILES:

Oc1ccc(cc1)CCC[NH3+]

InChI:

InChI=1/C9H13NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2,7,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7558 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -0.9267	SlogP: 0.56667	Reactive groups: 0

Topological Properties
Globularity: 0.0808128	Sterimol/B1: 2.45482	Sterimol/B2: 2.84808	Sterimol/B3: 3.11795
Sterimol/B4: 4.9122	Sterimol/L: 12.775

Surface and Volume Properties
Accessible surface: 376.307	Positive charged surface: 279.537	Negative charged surface: 96.7707	Volume: 167.25
Hydrophobic surface: 246.86	Hydrophilic surface: 129.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02902690
PUBCHEM-ZINC02570867