MMsINC Database Search


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MMsINC code: MMs03212735

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

O(C(=O)c1cc(ccc1C(=O)[O-])C(O)c1cc(N)ccc1)C

InChI:

InChI=1/C16H15NO5/c1-22-16(21)13-8-10(5-6-12(13)15(19)20)14(18)9-3-2-4-11(17)7-9/h2-8,14,18H,17H2,1H3,(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7596 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -3.25626	SlogP: 0.5961	Reactive groups: 0

Topological Properties
Globularity: 0.130058	Sterimol/B1: 2.28904	Sterimol/B2: 3.60393	Sterimol/B3: 4.14252
Sterimol/B4: 7.803	Sterimol/L: 13.097

Surface and Volume Properties
Accessible surface: 525.605	Positive charged surface: 308.9	Negative charged surface: 216.705	Volume: 276
Hydrophobic surface: 309.996	Hydrophilic surface: 215.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03212734
PUBCHEM-ZINC05141067