MMsINC Database Search


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MMsINC code: MMs00657033

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(C(=O)NCC)C)c1ccccc1C

InChI:

InChI=1/C12H17NO2/c1-4-13-12(14)10(3)15-11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.85 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.42272	SlogP: 1.89842	Reactive groups: 0

Topological Properties
Globularity: 0.0648429	Sterimol/B1: 2.34257	Sterimol/B2: 4.2675	Sterimol/B3: 4.44326
Sterimol/B4: 4.48676	Sterimol/L: 14.4432

Surface and Volume Properties
Accessible surface: 456.435	Positive charged surface: 302.338	Negative charged surface: 154.097	Volume: 219.125
Hydrophobic surface: 370.383	Hydrophilic surface: 86.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.