MMsINC Database Search


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MMsINC code: MMs00920127

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H16N2O3/c1-11-6-7-14(8-12(11)2)19-18(22)16-10-17(23-20-16)13-4-3-5-15(21)9-13/h3-10,21H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6892 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.13521	SlogP: 3.91634	Reactive groups: 0

Topological Properties
Globularity: 0.0114379	Sterimol/B1: 2.48553	Sterimol/B2: 3.07052	Sterimol/B3: 4.16759
Sterimol/B4: 4.38439	Sterimol/L: 18.7144

Surface and Volume Properties
Accessible surface: 571.715	Positive charged surface: 318.618	Negative charged surface: 253.097	Volume: 292.875
Hydrophobic surface: 443.875	Hydrophilic surface: 127.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.