MMsINC Database Search


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MMsINC code: MMs01874423

Type: Neutral
Formula: C₁₆H₁₂NO₃+

SMILES:

O1c2c(OC1)cc1c(c3cc(O)cc4CC[n+](c34)c1)c2

InChI:

InChI=1/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6413 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -3.49794	SlogP: 2.53727	Reactive groups: 0

Topological Properties
Globularity: 0.0184002	Sterimol/B1: 2.25987	Sterimol/B2: 2.80932	Sterimol/B3: 4.08335
Sterimol/B4: 5.93276	Sterimol/L: 13.5961

Surface and Volume Properties
Accessible surface: 457.853	Positive charged surface: 308.11	Negative charged surface: 133.137	Volume: 240.125
Hydrophobic surface: 321.62	Hydrophilic surface: 136.233

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.