MMsINC Database Search


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MMsINC code: MMs02552733

Type: Ionized
Formula: C₁₄H₁₇N₂O₇-

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)c1cc([N+](=O)[O-])ccc1)C(=O)[O-]

InChI:

InChI=1/C14H18N2O7/c1-14(2,3)23-13(20)15-10(12(18)19)11(17)8-5-4-6-9(7-8)16(21)22/h4-7,10-11,17H,1-3H3,(H,15,20)(H,18,19)/p-1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6554 kcal/mol

Physical Properties
Molecular Weight: 325.297 g/mol	logS: -3.43344	SlogP: 0.3669	Reactive groups: 0

Topological Properties
Globularity: 0.216435	Sterimol/B1: 3.75199	Sterimol/B2: 4.21197	Sterimol/B3: 4.347
Sterimol/B4: 7.75971	Sterimol/L: 12.4221

Surface and Volume Properties
Accessible surface: 521.837	Positive charged surface: 269.807	Negative charged surface: 252.03	Volume: 284.375
Hydrophobic surface: 256.608	Hydrophilic surface: 265.229

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

search links for this molecule:

Parent related molecule:

MMs02552732
OAKWOOD-ZINC04299165