MMsINC Database Search


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MMsINC code: MMs00003992

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)C(N)Cc1ccccc1)CC

InChI:

InChI=1/C11H15NO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3499 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.84665	SlogP: 1.11947	Reactive groups: 0

Topological Properties
Globularity: 0.0505924	Sterimol/B1: 2.99585	Sterimol/B2: 3.02022	Sterimol/B3: 3.08391
Sterimol/B4: 5.16106	Sterimol/L: 14.3139

Surface and Volume Properties
Accessible surface: 431.681	Positive charged surface: 286.024	Negative charged surface: 145.657	Volume: 200.375
Hydrophobic surface: 328.657	Hydrophilic surface: 103.024

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.