MMsINC Database Search


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MMsINC code: MMs02675788

Type: Neutral
Formula: C₉H₁₂NO₂+

SMILES:

O(C(=O)c1[n+](cccc1)C)CC

InChI:

InChI=1/C9H12NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h4-7H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1746 kcal/mol

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -0.85822	SlogP: 1.047	Reactive groups: 0

Topological Properties
Globularity: 0.0277169	Sterimol/B1: 2.43473	Sterimol/B2: 2.56044	Sterimol/B3: 3.75251
Sterimol/B4: 4.38466	Sterimol/L: 12.3151

Surface and Volume Properties
Accessible surface: 368.878	Positive charged surface: 268.296	Negative charged surface: 100.581	Volume: 169.625
Hydrophobic surface: 270.172	Hydrophilic surface: 98.706

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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Ions/Tautomers related molecules: no related molecules available.