MMsINC Database Search


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MMsINC code: MMs02086970

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

Oc1cc(NC(=O)CC(NCC(O)C)C(O)=O)ccc1

InChI:

InChI=1/C13H18N2O5/c1-8(16)7-14-11(13(19)20)6-12(18)15-9-3-2-4-10(17)5-9/h2-5,8,11,14,16-17H,6-7H2,1H3,(H,15,18)(H,19,20)/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4535 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -0.99439	SlogP: 0.1444	Reactive groups: 0

Topological Properties
Globularity: 0.0979423	Sterimol/B1: 2.28506	Sterimol/B2: 3.48201	Sterimol/B3: 4.21467
Sterimol/B4: 8.24393	Sterimol/L: 14.0886

Surface and Volume Properties
Accessible surface: 529.538	Positive charged surface: 348.823	Negative charged surface: 180.715	Volume: 260
Hydrophobic surface: 291.324	Hydrophilic surface: 238.214

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.