MMsINC Database Search


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MMsINC code: MMs01470190

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NC(=O)NCC

InChI:

InChI=1/C19H18N2O5/c1-2-20-19(25)21-16(22)12-26-18(24)15-10-8-14(9-11-15)17(23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6101 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.56773	SlogP: 1.9201	Reactive groups: 0

Topological Properties
Globularity: 0.0102516	Sterimol/B1: 2.73273	Sterimol/B2: 2.90915	Sterimol/B3: 4.16174
Sterimol/B4: 6.52711	Sterimol/L: 21.4801

Surface and Volume Properties
Accessible surface: 642.382	Positive charged surface: 384.347	Negative charged surface: 258.035	Volume: 329.375
Hydrophobic surface: 438.453	Hydrophilic surface: 203.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.