MMsINC Database Search


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MMsINC code: MMs00583200

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N1CCCCC1

InChI:

InChI=1/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8443 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.42877	SlogP: 2.0839	Reactive groups: 0

Topological Properties
Globularity: 0.0867106	Sterimol/B1: 2.097	Sterimol/B2: 3.05568	Sterimol/B3: 4.64032
Sterimol/B4: 4.81918	Sterimol/L: 14.3092

Surface and Volume Properties
Accessible surface: 465.524	Positive charged surface: 351.749	Negative charged surface: 113.775	Volume: 237.125
Hydrophobic surface: 410.525	Hydrophilic surface: 54.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.