MMsINC Database Search


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MMsINC code: MMs00453926

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C)c1cc(O)c(cc1N)C(OCC)=O

InChI:

InChI=1/C10H13NO4/c1-3-15-10(13)6-4-7(11)9(14-2)5-8(6)12/h4-5,12H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1063 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.50313	SlogP: 1.1597	Reactive groups: 0

Topological Properties
Globularity: 0.0170669	Sterimol/B1: 2.3989	Sterimol/B2: 2.45098	Sterimol/B3: 3.95738
Sterimol/B4: 5.19438	Sterimol/L: 14.6671

Surface and Volume Properties
Accessible surface: 430.7	Positive charged surface: 329.76	Negative charged surface: 100.94	Volume: 195.75
Hydrophobic surface: 270.261	Hydrophilic surface: 160.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.