MMsINC Database Search


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MMsINC code: MMs02309513

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1ccc(O)cc1CCC(N)C(O)=O

InChI:

InChI=1/C10H13NO4/c11-8(10(14)15)3-1-6-5-7(12)2-4-9(6)13/h2,4-5,8,12-13H,1,3,11H2,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7274 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.58498	SlogP: 0.44227	Reactive groups: 0

Topological Properties
Globularity: 0.100035	Sterimol/B1: 2.62123	Sterimol/B2: 3.72847	Sterimol/B3: 3.9669
Sterimol/B4: 4.10797	Sterimol/L: 12.231

Surface and Volume Properties
Accessible surface: 415.623	Positive charged surface: 261.791	Negative charged surface: 153.832	Volume: 193.375
Hydrophobic surface: 186.618	Hydrophilic surface: 229.005

Pharmacophoric Properties
Hydrogen bond donors: 5	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.