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MMsINC code: MMs03000087

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)CCC(NC(=O)c1ccccc1)C(O)=O)CC

InChI:

InChI=1/C14H17NO5/c1-2-20-12(16)9-8-11(14(18)19)15-13(17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4412 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.34592	SlogP: 1.2129	Reactive groups: 1

Topological Properties
Globularity: 0.0657914	Sterimol/B1: 2.49102	Sterimol/B2: 2.90422	Sterimol/B3: 3.97799
Sterimol/B4: 8.85178	Sterimol/L: 15.7395

Surface and Volume Properties
Accessible surface: 537.431	Positive charged surface: 327.141	Negative charged surface: 210.29	Volume: 263.375
Hydrophobic surface: 356.008	Hydrophilic surface: 181.423

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

MMs03000088
PUBCHEM-ZINC03136792