MMsINC Database Search


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MMsINC code: MMs03412396

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

Oc1c2c([nH]cc2CC(N)C(O)=O)ccc1

InChI:

InChI=1/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9046 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.03506	SlogP: 0.82787	Reactive groups: 0

Topological Properties
Globularity: 0.0772212	Sterimol/B1: 3.09341	Sterimol/B2: 3.12586	Sterimol/B3: 3.43013
Sterimol/B4: 5.38211	Sterimol/L: 12.9074

Surface and Volume Properties
Accessible surface: 412.374	Positive charged surface: 257.933	Negative charged surface: 150.29	Volume: 203
Hydrophobic surface: 204.773	Hydrophilic surface: 207.601

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.