MMsINC Database Search


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MMsINC code: MMs02654262

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(O)=O)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6059 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.58059	SlogP: 3.55452	Reactive groups: 0

Topological Properties
Globularity: 0.0269576	Sterimol/B1: 2.30399	Sterimol/B2: 2.39568	Sterimol/B3: 4.02926
Sterimol/B4: 8.60225	Sterimol/L: 17.3318

Surface and Volume Properties
Accessible surface: 557.113	Positive charged surface: 337.713	Negative charged surface: 219.401	Volume: 293.875
Hydrophobic surface: 446.742	Hydrophilic surface: 110.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02654263
PUBCHEM-ZINC00324161