MMsINC Database Search


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MMsINC code: MMs00285356

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(C(NC(=O)C)Cc1ccccc1)C

InChI:

InChI=1/C12H15NO2/c1-9(14)12(13-10(2)15)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,13,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0316 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.93855	SlogP: 1.32277	Reactive groups: 0

Topological Properties
Globularity: 0.159562	Sterimol/B1: 2.29806	Sterimol/B2: 3.31296	Sterimol/B3: 3.60833
Sterimol/B4: 7.56673	Sterimol/L: 11.9616

Surface and Volume Properties
Accessible surface: 429.351	Positive charged surface: 245.343	Negative charged surface: 184.008	Volume: 212.125
Hydrophobic surface: 358.908	Hydrophilic surface: 70.443

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.