MMsINC Database Search


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MMsINC code: MMs02676969

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)CC

InChI:

InChI=1/C11H15NO2/c1-3-11(13)12-8-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3969 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.79052	SlogP: 1.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0601708	Sterimol/B1: 2.70475	Sterimol/B2: 2.86749	Sterimol/B3: 3.80814
Sterimol/B4: 4.41843	Sterimol/L: 15.2856

Surface and Volume Properties
Accessible surface: 436.954	Positive charged surface: 313.548	Negative charged surface: 123.406	Volume: 201.5
Hydrophobic surface: 352.592	Hydrophilic surface: 84.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.