MMsINC Database Search


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MMsINC code: MMs02307456

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)c1cc(N)ccc1)C(C)C

InChI:

InChI=1/C10H13NO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6431 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.14191	SlogP: 1.834	Reactive groups: 0

Topological Properties
Globularity: 0.0562285	Sterimol/B1: 2.15723	Sterimol/B2: 2.7158	Sterimol/B3: 4.40614
Sterimol/B4: 5.12991	Sterimol/L: 12.8689

Surface and Volume Properties
Accessible surface: 407.749	Positive charged surface: 262.319	Negative charged surface: 145.43	Volume: 183.125
Hydrophobic surface: 272.991	Hydrophilic surface: 134.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.