MMsINC Database Search


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MMsINC code: MMs02313209

Type: Neutral
Formula: C₁₇H₁₆NO₃+

SMILES:

Oc1ccc(cc1)C(=O)C1=[N+](CCc2c1ccc(O)c2)C

InChI:

InChI=1/C17H15NO3/c1-18-9-8-12-10-14(20)6-7-15(12)16(18)17(21)11-2-4-13(19)5-3-11/h2-7,10H,8-9H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0567 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.2134	SlogP: 1.96817	Reactive groups: 0

Topological Properties
Globularity: 0.182792	Sterimol/B1: 2.49234	Sterimol/B2: 3.54591	Sterimol/B3: 4.91721
Sterimol/B4: 7.72844	Sterimol/L: 13.7275

Surface and Volume Properties
Accessible surface: 502.22	Positive charged surface: 325.212	Negative charged surface: 177.008	Volume: 270.25
Hydrophobic surface: 372.212	Hydrophilic surface: 130.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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.