MMsINC Database Search


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MMsINC code: MMs00709636

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC(N)C(O)=O)cc1

InChI:

InChI=1/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3642 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.21529	SlogP: 2.96767	Reactive groups: 0

Topological Properties
Globularity: 0.0543756	Sterimol/B1: 3.54565	Sterimol/B2: 3.74792	Sterimol/B3: 3.81628
Sterimol/B4: 7.27884	Sterimol/L: 16.3511

Surface and Volume Properties
Accessible surface: 568.66	Positive charged surface: 330.871	Negative charged surface: 235.096	Volume: 298
Hydrophobic surface: 381.778	Hydrophilic surface: 186.882

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.