MMsINC Database Search


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MMsINC code: MMs03496206

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccc(cc1)CC(N(C=O)C)C

InChI:

InChI=1/C11H15NO2/c1-9(12(2)8-13)7-10-3-5-11(14)6-4-10/h3-6,8-9,14H,7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8858 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.34803	SlogP: 1.41137	Reactive groups: 0

Topological Properties
Globularity: 0.161276	Sterimol/B1: 2.70791	Sterimol/B2: 3.23475	Sterimol/B3: 3.9795
Sterimol/B4: 5.44617	Sterimol/L: 11.6644

Surface and Volume Properties
Accessible surface: 395.988	Positive charged surface: 265.978	Negative charged surface: 130.01	Volume: 200
Hydrophobic surface: 276.742	Hydrophilic surface: 119.246

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.