MMsINC Database Search


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MMsINC code: MMs02267154

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1c(N)c(C(O)=O)c(cc1C)C

InChI:

InChI=1/C9H11NO3/c1-4-3-5(2)8(11)7(10)6(4)9(12)13/h3,11H,10H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9905 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.3476	SlogP: 1.28944	Reactive groups: 0

Topological Properties
Globularity: 0.0591034	Sterimol/B1: 2.32339	Sterimol/B2: 2.79125	Sterimol/B3: 2.94843
Sterimol/B4: 6.84212	Sterimol/L: 10.609

Surface and Volume Properties
Accessible surface: 369.387	Positive charged surface: 229.607	Negative charged surface: 139.779	Volume: 168.5
Hydrophobic surface: 201.146	Hydrophilic surface: 168.241

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02267155
NCID-ZINC01618278