MMsINC Database Search


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MMsINC code: MMs02287086

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(CCC1(COCC)C(=O)NC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C15H18N2O5/c1-2-21-10-15(12(18)16-14(20)17-13(15)19)8-9-22-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.19545 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.67517	SlogP: 0.8444	Reactive groups: 0

Topological Properties
Globularity: 0.0564233	Sterimol/B1: 3.99622	Sterimol/B2: 4.18944	Sterimol/B3: 4.23493
Sterimol/B4: 5.3789	Sterimol/L: 17.0867

Surface and Volume Properties
Accessible surface: 542.177	Positive charged surface: 327.265	Negative charged surface: 214.912	Volume: 279.125
Hydrophobic surface: 355.083	Hydrophilic surface: 187.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.