MMsINC Database Search


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MMsINC code: MMs00484490

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)C(NC)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3511 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.59502	SlogP: 0.99007	Reactive groups: 0

Topological Properties
Globularity: 0.115853	Sterimol/B1: 2.32436	Sterimol/B2: 2.51829	Sterimol/B3: 4.25184
Sterimol/B4: 6.13334	Sterimol/L: 13.0396

Surface and Volume Properties
Accessible surface: 423.201	Positive charged surface: 300.778	Negative charged surface: 122.422	Volume: 199.875
Hydrophobic surface: 381.925	Hydrophilic surface: 41.276

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.