MMsINC Database Search


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MMsINC code: MMs00091637

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6181 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.89475	SlogP: 3.02361	Reactive groups: 0

Topological Properties
Globularity: 0.0167162	Sterimol/B1: 2.56285	Sterimol/B2: 3.4161	Sterimol/B3: 4.25851
Sterimol/B4: 4.78677	Sterimol/L: 17.2174

Surface and Volume Properties
Accessible surface: 548.268	Positive charged surface: 308.875	Negative charged surface: 239.393	Volume: 286.25
Hydrophobic surface: 449.665	Hydrophilic surface: 98.603

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.