MMsINC Database Search


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MMsINC code: MMs03786765

Type: Neutral
Formula: C₉H₁₀NO₃-

SMILES:

Oc1ccc(cc1)CC([NH-])C(O)=O

InChI:

InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,10-11H,5H2,(H,12,13)/q-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5718 kcal/mol

Physical Properties
Molecular Weight: 180.183 g/mol	logS: -0.76955	SlogP: 0.67077	Reactive groups: 0

Topological Properties
Globularity: 0.0519412	Sterimol/B1: 2.41761	Sterimol/B2: 2.53164	Sterimol/B3: 3.58117
Sterimol/B4: 4.81495	Sterimol/L: 12.4713

Surface and Volume Properties
Accessible surface: 370.317	Positive charged surface: 210.099	Negative charged surface: 160.218	Volume: 167.25
Hydrophobic surface: 186.825	Hydrophilic surface: 183.492

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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.