MMsINC Database Search


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MMsINC code: MMs00091639

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H17NO3/c1-2-12-7-9-14(10-8-12)19-17(20)16-11-13-5-3-4-6-15(13)18(21)22-16/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6488 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.93605	SlogP: 2.96914	Reactive groups: 0

Topological Properties
Globularity: 0.0307624	Sterimol/B1: 2.03942	Sterimol/B2: 3.83236	Sterimol/B3: 4.37202
Sterimol/B4: 5.07664	Sterimol/L: 18.0911

Surface and Volume Properties
Accessible surface: 546.559	Positive charged surface: 317.909	Negative charged surface: 228.65	Volume: 287.375
Hydrophobic surface: 424.948	Hydrophilic surface: 121.611

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.