MMsINC Database Search


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MMsINC code: MMs03000088

Type: Ionized
Formula: C₁₄H₁₆NO₅-

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)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2471 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -2.60637	SlogP: -0.1218	Reactive groups: 1

Topological Properties
Globularity: 0.0935649	Sterimol/B1: 2.24751	Sterimol/B2: 3.61636	Sterimol/B3: 4.14205
Sterimol/B4: 9.00975	Sterimol/L: 14.9326

Surface and Volume Properties
Accessible surface: 537.587	Positive charged surface: 309.491	Negative charged surface: 228.096	Volume: 263.625
Hydrophobic surface: 359.176	Hydrophilic surface: 178.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03000087
PUBCHEM-ZINC03136792