MMsINC Database Search


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MMsINC code: MMs02324650

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1cc(NCCO)ccc1C(OC)=O

InChI:

InChI=1/C10H13NO4/c1-15-10(14)8-3-2-7(6-9(8)13)11-4-5-12/h2-3,6,11-13H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4215 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.99858	SlogP: 0.583	Reactive groups: 0

Topological Properties
Globularity: 0.0201079	Sterimol/B1: 2.50555	Sterimol/B2: 2.62238	Sterimol/B3: 2.69556
Sterimol/B4: 5.39794	Sterimol/L: 14.549

Surface and Volume Properties
Accessible surface: 434.53	Positive charged surface: 330.874	Negative charged surface: 103.656	Volume: 196.625
Hydrophobic surface: 284.569	Hydrophilic surface: 149.961

Pharmacophoric Properties
Hydrogen bond donors: 3	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.