MMsINC Database Search


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MMsINC code: MMs00110381

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3/c1-19-14-8-6-12(7-9-14)11-17-16(18)13-4-3-5-15(10-13)20-2/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9215 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.39967	SlogP: 2.9002	Reactive groups: 0

Topological Properties
Globularity: 0.0424317	Sterimol/B1: 2.73629	Sterimol/B2: 3.07708	Sterimol/B3: 4.44774
Sterimol/B4: 5.82668	Sterimol/L: 18.5064

Surface and Volume Properties
Accessible surface: 540.427	Positive charged surface: 367.57	Negative charged surface: 172.858	Volume: 269.375
Hydrophobic surface: 472.407	Hydrophilic surface: 68.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.