MMsINC Database Search


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MMsINC code: MMs01602184

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C18H17NO3/c1-2-12-6-5-8-14(10-12)19-17(20)16-11-13-7-3-4-9-15(13)18(21)22-16/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1364 kcal/mol

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

Topological Properties
Globularity: 0.0198619	Sterimol/B1: 2.15023	Sterimol/B2: 2.7468	Sterimol/B3: 3.65432
Sterimol/B4: 6.39281	Sterimol/L: 17.041

Surface and Volume Properties
Accessible surface: 539.749	Positive charged surface: 315.263	Negative charged surface: 224.486	Volume: 287.125
Hydrophobic surface: 418.124	Hydrophilic surface: 121.625

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.