MMsINC Database Search


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MMsINC code: MMs00869956

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(OCCCC)cc1

InChI:

InChI=1/C16H17NO3/c1-2-3-11-19-14-6-8-15(9-7-14)20-16(18)13-5-4-10-17-12-13/h4-10,12H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6273 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.33538	SlogP: 3.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0257418	Sterimol/B1: 2.71102	Sterimol/B2: 3.06061	Sterimol/B3: 3.06286
Sterimol/B4: 5.21243	Sterimol/L: 19.3641

Surface and Volume Properties
Accessible surface: 544.252	Positive charged surface: 373.954	Negative charged surface: 170.298	Volume: 272
Hydrophobic surface: 469.071	Hydrophilic surface: 75.181

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.