MMsINC Database Search


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MMsINC code: MMs01224249

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C)c1ccccc1NC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C21H17NO4/c1-26-19-13-7-6-12-18(19)22-20(23)16-10-4-2-8-14(16)15-9-3-5-11-17(15)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.883 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.80103	SlogP: 4.3127	Reactive groups: 0

Topological Properties
Globularity: 0.136928	Sterimol/B1: 4.13683	Sterimol/B2: 4.48885	Sterimol/B3: 4.81585
Sterimol/B4: 6.9943	Sterimol/L: 13.4018

Surface and Volume Properties
Accessible surface: 591.533	Positive charged surface: 367.947	Negative charged surface: 221.67	Volume: 325.875
Hydrophobic surface: 508.216	Hydrophilic surface: 83.317

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs01224250
ENAMINE-ZINC00107154