MMsINC Database Search


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MMsINC code: MMs02124167

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1c2c(N(Cc3cc(OC)ccc3)C(=O)C1C)cccc2

InChI:

InChI=1/C17H17NO3/c1-12-17(19)18(15-8-3-4-9-16(15)21-12)11-13-6-5-7-14(10-13)20-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3293 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.82569	SlogP: 3.2757	Reactive groups: 0

Topological Properties
Globularity: 0.155675	Sterimol/B1: 2.36283	Sterimol/B2: 2.39379	Sterimol/B3: 5.08939
Sterimol/B4: 8.27637	Sterimol/L: 13.1361

Surface and Volume Properties
Accessible surface: 509.986	Positive charged surface: 338.723	Negative charged surface: 171.263	Volume: 275.75
Hydrophobic surface: 438.762	Hydrophilic surface: 71.224

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

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.