MMsINC Database Search


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MMsINC code: MMs01997624

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H17NO3/c20-17(19-11-10-13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)18(21)22-16/h1-9,16H,10-12H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.527 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.95242	SlogP: 2.12694	Reactive groups: 0

Topological Properties
Globularity: 0.0298716	Sterimol/B1: 2.78193	Sterimol/B2: 3.65313	Sterimol/B3: 3.98259
Sterimol/B4: 4.93331	Sterimol/L: 18.5873

Surface and Volume Properties
Accessible surface: 559.968	Positive charged surface: 317.442	Negative charged surface: 242.527	Volume: 287
Hydrophobic surface: 455.264	Hydrophilic surface: 104.704

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.