MMsINC Database Search


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MMsINC code: MMs01618432

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1c2c(cc1C(=O)NC(C)c1ccccc1OC)cccc2

InChI:

InChI=1/C18H17NO3/c1-12(14-8-4-6-10-16(14)21-2)19-18(20)17-11-13-7-3-5-9-15(13)22-17/h3-12H,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7594 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -5.27475	SlogP: 4.0279	Reactive groups: 0

Topological Properties
Globularity: 0.0436278	Sterimol/B1: 2.22233	Sterimol/B2: 2.7899	Sterimol/B3: 5.28076
Sterimol/B4: 6.56366	Sterimol/L: 16.9207

Surface and Volume Properties
Accessible surface: 557.124	Positive charged surface: 344.951	Negative charged surface: 205.923	Volume: 289.125
Hydrophobic surface: 490.083	Hydrophilic surface: 67.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.