MMsINC Database Search


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MMsINC code: MMs00002515

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C)c1ccc(cc1CNC1CCCCC1)C(O)=O

InChI:

InChI=1/C15H21NO3/c1-19-14-8-7-11(15(17)18)9-12(14)10-16-13-5-3-2-4-6-13/h7-9,13,16H,2-6,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1346 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.6163	SlogP: 3.0821	Reactive groups: 0

Topological Properties
Globularity: 0.0574644	Sterimol/B1: 2.24572	Sterimol/B2: 3.14306	Sterimol/B3: 3.44146
Sterimol/B4: 8.49688	Sterimol/L: 15.3316

Surface and Volume Properties
Accessible surface: 517.518	Positive charged surface: 388.693	Negative charged surface: 128.826	Volume: 265.75
Hydrophobic surface: 404.434	Hydrophilic surface: 113.084

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.