MMsINC Database Search


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MMsINC code: MMs03211752

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O1Cc2c(c([O-])c([nH+]c2)C)C1OCC

InChI:

InChI=1/C10H13NO3/c1-3-13-10-8-7(5-14-10)4-11-6(2)9(8)12/h4,10,12H,3,5H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.815 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.90342	SlogP: 1.88012	Reactive groups: 0

Topological Properties
Globularity: 0.0561118	Sterimol/B1: 2.55973	Sterimol/B2: 3.09814	Sterimol/B3: 3.6097
Sterimol/B4: 6.02212	Sterimol/L: 12.2549

Surface and Volume Properties
Accessible surface: 407.847	Positive charged surface: 301.533	Negative charged surface: 106.314	Volume: 187.375
Hydrophobic surface: 277.879	Hydrophilic surface: 129.968

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

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Ions/Tautomers related molecules: no related molecules available.