MMsINC Database Search


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MMsINC code: MMs00083743

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O1c2cc(ccc2OC1)C(N)CC(O)=O

InChI:

InChI=1/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3347 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -0.88266	SlogP: 0.9853	Reactive groups: 0

Topological Properties
Globularity: 0.0805646	Sterimol/B1: 2.60376	Sterimol/B2: 2.88853	Sterimol/B3: 3.38298
Sterimol/B4: 4.58408	Sterimol/L: 13.5117

Surface and Volume Properties
Accessible surface: 393.631	Positive charged surface: 254.868	Negative charged surface: 138.762	Volume: 185.375
Hydrophobic surface: 201.398	Hydrophilic surface: 192.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.