MMsINC Database Search


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MMsINC code: MMs02218732

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3172 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.22263	SlogP: 1.2548	Reactive groups: 0

Topological Properties
Globularity: 0.0402187	Sterimol/B1: 3.35019	Sterimol/B2: 3.98021	Sterimol/B3: 4.14165
Sterimol/B4: 4.63696	Sterimol/L: 17.788

Surface and Volume Properties
Accessible surface: 568.943	Positive charged surface: 366.222	Negative charged surface: 202.721	Volume: 281.875
Hydrophobic surface: 387.626	Hydrophilic surface: 181.317

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02218733
NCID-ZINC01529246