MMsINC Database Search


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MMsINC code: MMs01491806

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O(c1ccccc1C(OCC(=O)NC(=O)c1n(ccc1)C)=O)c1ccccc1

InChI:

InChI=1/C21H18N2O5/c1-23-13-7-11-17(23)20(25)22-19(24)14-27-21(26)16-10-5-6-12-18(16)28-15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2933 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.36725	SlogP: 3.29	Reactive groups: 0

Topological Properties
Globularity: 0.0184611	Sterimol/B1: 3.29985	Sterimol/B2: 3.87117	Sterimol/B3: 4.65003
Sterimol/B4: 6.01814	Sterimol/L: 21.0761

Surface and Volume Properties
Accessible surface: 662.166	Positive charged surface: 396.105	Negative charged surface: 266.06	Volume: 352.125
Hydrophobic surface: 530.891	Hydrophilic surface: 131.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.