MMsINC Database Search


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MMsINC code: MMs00119927

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC1(c2c(-c3ncccc13)cccc2)C(C(OCC)=O)C

InChI:

InChI=1/C17H17NO3/c1-3-21-16(19)11(2)17(20)13-8-5-4-7-12(13)15-14(17)9-6-10-18-15/h4-11,20H,3H2,1-2H3/t11-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3243 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.23441	SlogP: 2.8086	Reactive groups: 0

Topological Properties
Globularity: 0.431836	Sterimol/B1: 2.96661	Sterimol/B2: 3.58102	Sterimol/B3: 5.79024
Sterimol/B4: 6.52769	Sterimol/L: 11.8507

Surface and Volume Properties
Accessible surface: 486.34	Positive charged surface: 322.385	Negative charged surface: 161.719	Volume: 274.625
Hydrophobic surface: 375.93	Hydrophilic surface: 110.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.