MMsINC Database Search


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MMsINC code: MMs02253322

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)c1cccnc1)CCCCC

InChI:

InChI=1/C11H15NO2/c1-2-3-4-8-14-11(13)10-6-5-7-12-9-10/h5-7,9H,2-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1604 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.06789	SlogP: 2.4286	Reactive groups: 0

Topological Properties
Globularity: 0.0172624	Sterimol/B1: 2.37631	Sterimol/B2: 2.37664	Sterimol/B3: 3.63514
Sterimol/B4: 3.73658	Sterimol/L: 15.8533

Surface and Volume Properties
Accessible surface: 445.409	Positive charged surface: 331.589	Negative charged surface: 113.82	Volume: 203.375
Hydrophobic surface: 367.378	Hydrophilic surface: 78.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.