MMsINC Database Search


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MMsINC code: MMs02335876

Type: Ionized
Formula: C₁₇H₁₈NO₄+

SMILES:

Oc1cc2C3[NH+](CCc2cc1O)Cc1cc(O)c(O)cc1C3

InChI:

InChI=1/C17H17NO4/c19-14-4-9-1-2-18-8-11-6-16(21)15(20)5-10(11)3-13(18)12(9)7-17(14)22/h4-7,13,19-22H,1-3,8H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0837 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -1.91978	SlogP: 1.10924	Reactive groups: 0

Topological Properties
Globularity: 0.0382999	Sterimol/B1: 2.60037	Sterimol/B2: 3.45075	Sterimol/B3: 4.38344
Sterimol/B4: 5.28641	Sterimol/L: 15.5388

Surface and Volume Properties
Accessible surface: 502.618	Positive charged surface: 337.048	Negative charged surface: 165.57	Volume: 277
Hydrophobic surface: 307.765	Hydrophilic surface: 194.853

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02335875
NCID-ZINC01707748