MMsINC Database Search


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MMsINC code: MMs03238416

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)CCc1cc(N)ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.145 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.75809	SlogP: 1.76447	Reactive groups: 1

Topological Properties
Globularity: 0.0530359	Sterimol/B1: 2.21806	Sterimol/B2: 3.71315	Sterimol/B3: 4.23455
Sterimol/B4: 4.40473	Sterimol/L: 14.7508

Surface and Volume Properties
Accessible surface: 437.655	Positive charged surface: 298.744	Negative charged surface: 138.911	Volume: 199.625
Hydrophobic surface: 313.568	Hydrophilic surface: 124.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.