MMsINC Database Search


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MMsINC code: MMs02241384

Type: Neutral
Formula: C₁₀H₁₅NO₂

SMILES:

O(C(C)C)CCc1[n+]([O-])cccc1

InChI:

InChI=1/C10H15NO2/c1-9(2)13-8-6-10-5-3-4-7-11(10)12/h3-5,7,9H,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1697 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -1.44504	SlogP: 1.28747	Reactive groups: 0

Topological Properties
Globularity: 0.0509322	Sterimol/B1: 2.60134	Sterimol/B2: 3.07522	Sterimol/B3: 3.20493
Sterimol/B4: 5.13481	Sterimol/L: 13.1877

Surface and Volume Properties
Accessible surface: 415.899	Positive charged surface: 253.027	Negative charged surface: 162.872	Volume: 189.625
Hydrophobic surface: 339.131	Hydrophilic surface: 76.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.