MMsINC Database Search


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MMsINC code: MMs00761232

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O=C1c2c(cccc2NC(=O)C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H15NO3/c1-10(2)18(22)19-14-9-5-8-13-15(14)17(21)12-7-4-3-6-11(12)16(13)20/h3-10H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0065 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.49799	SlogP: 3.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0229328	Sterimol/B1: 2.53627	Sterimol/B2: 2.86751	Sterimol/B3: 3.24633
Sterimol/B4: 8.06644	Sterimol/L: 15.2287

Surface and Volume Properties
Accessible surface: 504.016	Positive charged surface: 299.27	Negative charged surface: 204.746	Volume: 277.125
Hydrophobic surface: 380.819	Hydrophilic surface: 123.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.