MMsINC Database Search


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MMsINC code: MMs02654263

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3025 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.84104	SlogP: 2.21982	Reactive groups: 0

Topological Properties
Globularity: 0.0123021	Sterimol/B1: 1.969	Sterimol/B2: 2.7516	Sterimol/B3: 3.15573
Sterimol/B4: 9.26774	Sterimol/L: 17.1325

Surface and Volume Properties
Accessible surface: 558.468	Positive charged surface: 301.931	Negative charged surface: 256.537	Volume: 295.5
Hydrophobic surface: 451.893	Hydrophilic surface: 106.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02654262
PUBCHEM-ZINC00324161