MMsINC Database Search


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MMsINC code: MMs03205971

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

Oc1cc(NC(=O)C2CCCC2)ccc1C

InChI:

InChI=1/C13H17NO2/c1-9-6-7-11(8-12(9)15)14-13(16)10-4-2-3-5-10/h6-8,10,15H,2-5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7551 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.72479	SlogP: 2.82932	Reactive groups: 0

Topological Properties
Globularity: 0.0404565	Sterimol/B1: 2.60613	Sterimol/B2: 3.67677	Sterimol/B3: 3.99358
Sterimol/B4: 4.0075	Sterimol/L: 14.4011

Surface and Volume Properties
Accessible surface: 461.157	Positive charged surface: 322.128	Negative charged surface: 139.029	Volume: 223.625
Hydrophobic surface: 383.906	Hydrophilic surface: 77.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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.