MMsINC Database Search


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MMsINC code: MMs00737775

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

Oc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H16N2O3/c21-11-7-5-10(6-8-11)16-17-13(9-15(20-16)18(22)23)12-3-1-2-4-14(12)19-17/h1-8,15-16,19-21H,9H2,(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2979 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.15386	SlogP: 2.65727	Reactive groups: 0

Topological Properties
Globularity: 0.120539	Sterimol/B1: 3.44778	Sterimol/B2: 3.56007	Sterimol/B3: 4.30538
Sterimol/B4: 9.3517	Sterimol/L: 14.115

Surface and Volume Properties
Accessible surface: 536.848	Positive charged surface: 315.016	Negative charged surface: 215.988	Volume: 289.5
Hydrophobic surface: 364.834	Hydrophilic surface: 172.014

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.