MMsINC Database Search


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MMsINC code: MMs02275036

Type: Neutral
Formula: C₁₈H₁₆NO₃+

SMILES:

O1c2cc(ccc2OC1)C(O)c1c2c(cccc2)c[n+](c1)C

InChI:

InChI=1/C18H16NO3/c1-19-9-13-4-2-3-5-14(13)15(10-19)18(20)12-6-7-16-17(8-12)22-11-21-16/h2-10,18,20H,11H2,1H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.129 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.36826	SlogP: 2.9294	Reactive groups: 0

Topological Properties
Globularity: 0.128948	Sterimol/B1: 2.33708	Sterimol/B2: 2.46954	Sterimol/B3: 4.96781
Sterimol/B4: 8.35411	Sterimol/L: 13.4231

Surface and Volume Properties
Accessible surface: 506.08	Positive charged surface: 338.431	Negative charged surface: 157.872	Volume: 280.875
Hydrophobic surface: 366.358	Hydrophilic surface: 139.722

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

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.