MMsINC Database Search


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MMsINC code: MMs00441672

Type: Ionized
Formula: C₂₀H₂₂NO₄+

SMILES:

O1C(C[NH+](CC1C)Cc1c2OC(=O)c3c(-c2ccc1O)cccc3)C

InChI:

InChI=1/C20H21NO4/c1-12-9-21(10-13(2)24-12)11-17-18(22)8-7-15-14-5-3-4-6-16(14)20(23)25-19(15)17/h3-8,12-13,22H,9-11H2,1-2H3/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3106 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -5.12257	SlogP: 2.0503	Reactive groups: 0

Topological Properties
Globularity: 0.118304	Sterimol/B1: 2.61847	Sterimol/B2: 3.73422	Sterimol/B3: 5.22009
Sterimol/B4: 7.70059	Sterimol/L: 15.4059

Surface and Volume Properties
Accessible surface: 561.215	Positive charged surface: 363.973	Negative charged surface: 186.666	Volume: 328.375
Hydrophobic surface: 425.672	Hydrophilic surface: 135.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00441671
ASINEX-ZINC06150026