MMsINC Database Search


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MMsINC code: MMs01780737

Type: Neutral
Formula: C₁₅H₁₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C15H14N2O3/c1-20-13-6-4-11(5-7-13)14(18)10-17-8-2-3-12(9-17)15(16)19/h2-9H,10H2,1H3,(H-,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2731 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -2.39811	SlogP: 1.2309	Reactive groups: 0

Topological Properties
Globularity: 0.064711	Sterimol/B1: 2.31824	Sterimol/B2: 4.1025	Sterimol/B3: 4.72557
Sterimol/B4: 4.90394	Sterimol/L: 17.1803

Surface and Volume Properties
Accessible surface: 509.976	Positive charged surface: 341.115	Negative charged surface: 168.861	Volume: 258.75
Hydrophobic surface: 343.927	Hydrophilic surface: 166.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.