MMsINC Database Search


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MMsINC code: MMs02233600

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C(=O)c1n(ccc1)C(OCC)=O)CC

InChI:

InChI=1/C10H13NO4/c1-3-14-9(12)8-6-5-7-11(8)10(13)15-4-2/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3821 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.37531	SlogP: 1.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0333222	Sterimol/B1: 2.10471	Sterimol/B2: 2.44889	Sterimol/B3: 2.59978
Sterimol/B4: 8.86665	Sterimol/L: 11.3681

Surface and Volume Properties
Accessible surface: 434.402	Positive charged surface: 290.117	Negative charged surface: 144.285	Volume: 200.75
Hydrophobic surface: 305.542	Hydrophilic surface: 128.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.