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MMsINC code: MMs02330316

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(C(C(=O)Nc1ccccc1)C)CC

InChI:

InChI=1/C12H15NO2/c1-3-11(14)9(2)12(15)13-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0257 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.21114	SlogP: 2.2403	Reactive groups: 1

Topological Properties
Globularity: 0.0345897	Sterimol/B1: 2.60236	Sterimol/B2: 2.99698	Sterimol/B3: 3.25688
Sterimol/B4: 5.49577	Sterimol/L: 14.4773

Surface and Volume Properties
Accessible surface: 435.444	Positive charged surface: 272.252	Negative charged surface: 163.192	Volume: 209.75
Hydrophobic surface: 341.596	Hydrophilic surface: 93.848

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

MMs02330318 NCID-ZINC01700584	MMs02330319 NCID-ZINC01700584	MMs02330320 NCID-ZINC01700584
MMs02330317 NCID-ZINC01700584