MMsINC Database Search


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MMsINC code: MMs00582427

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C(=O)N1CCCc2cc(NC(=O)CCC(O)=O)ccc12)C

InChI:

InChI=1/C15H18N2O5/c1-22-15(21)17-8-2-3-10-9-11(4-5-12(10)17)16-13(18)6-7-14(19)20/h4-5,9H,2-3,6-8H2,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0011 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -1.90521	SlogP: 2.00887	Reactive groups: 0

Topological Properties
Globularity: 0.0231309	Sterimol/B1: 2.2261	Sterimol/B2: 2.75084	Sterimol/B3: 3.30224
Sterimol/B4: 7.84314	Sterimol/L: 18.0622

Surface and Volume Properties
Accessible surface: 544.907	Positive charged surface: 398.811	Negative charged surface: 146.096	Volume: 278.875
Hydrophobic surface: 376.283	Hydrophilic surface: 168.624

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

MMs00582428
CHEMBLOCK-ZINC06668223