MMsINC Database Search


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MMsINC code: MMs03147238

Type: Ionized
Formula: C₁₇H₁₈NO₄+

SMILES:

Oc1c2c(CC3[NH+](C2)CCc2cc(O)c(O)cc23)ccc1O

InChI:

InChI=1/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8026 kcal/mol

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

Topological Properties
Globularity: 0.0365083	Sterimol/B1: 2.59594	Sterimol/B2: 2.69074	Sterimol/B3: 3.42212
Sterimol/B4: 6.8648	Sterimol/L: 15.609

Surface and Volume Properties
Accessible surface: 497.589	Positive charged surface: 341.266	Negative charged surface: 156.323	Volume: 275.625
Hydrophobic surface: 315.994	Hydrophilic surface: 181.595

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

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Parent related molecule:

MMs03147237
PUBCHEM-ZINC04654674