MMsINC Database Search


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MMsINC code: MMs03911591

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(C(=O)c1n(cc(c1)\C=C\C(=O)[O-])C)C

InChI:

InChI=1/C10H11NO4/c1-11-6-7(3-4-9(12)13)5-8(11)10(14)15-2/h3-6H,1-2H3,(H,12,13)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.44689 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -0.99243	SlogP: -0.066	Reactive groups: 0

Topological Properties
Globularity: 0.012631	Sterimol/B1: 2.3852	Sterimol/B2: 2.40678	Sterimol/B3: 2.4946
Sterimol/B4: 6.13953	Sterimol/L: 14.2411

Surface and Volume Properties
Accessible surface: 419.419	Positive charged surface: 244.941	Negative charged surface: 174.478	Volume: 193.75
Hydrophobic surface: 243.407	Hydrophilic surface: 176.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03911590
RSCI-ZINC00165867