MMsINC Database Search


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MMsINC code: MMs01533217

Type: Tautomer
Formula: C₁₀H₈NO₃-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C#N

InChI:

InChI=1/C10H9NO3/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7226 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -2.36969	SlogP: 0.075484	Reactive groups: 0

Topological Properties
Globularity: 0.0815555	Sterimol/B1: 2.33691	Sterimol/B2: 2.77067	Sterimol/B3: 4.78005
Sterimol/B4: 4.80293	Sterimol/L: 13.2075

Surface and Volume Properties
Accessible surface: 392.635	Positive charged surface: 188.641	Negative charged surface: 203.994	Volume: 176.25
Hydrophobic surface: 202.194	Hydrophilic surface: 190.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01533216
ENAMINE-ZINC04200452