MMsINC Database Search


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MMsINC code: MMs02850004

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)Cc1ccc(NC(C)C)cc1

InChI:

InChI=1/C11H15NO2/c1-8(2)12-10-5-3-9(4-6-10)7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1667 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.86663	SlogP: 2.13397	Reactive groups: 0

Topological Properties
Globularity: 0.0847147	Sterimol/B1: 2.38676	Sterimol/B2: 3.68307	Sterimol/B3: 3.88562
Sterimol/B4: 4.12008	Sterimol/L: 13.6572

Surface and Volume Properties
Accessible surface: 419.21	Positive charged surface: 277.39	Negative charged surface: 141.82	Volume: 198.125
Hydrophobic surface: 270.542	Hydrophilic surface: 148.668

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02850005
PUBCHEM-ZINC02012263