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MMsINC code: MMs02226753

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(C(=O)c1cc[nH]c1CC(OC)=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5232 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.13316	SlogP: 0.90687	Reactive groups: 1

Topological Properties
Globularity: 0.0795753	Sterimol/B1: 2.56426	Sterimol/B2: 3.43516	Sterimol/B3: 3.5833
Sterimol/B4: 6.90275	Sterimol/L: 12.6424

Surface and Volume Properties
Accessible surface: 445.981	Positive charged surface: 321.939	Negative charged surface: 124.042	Volume: 202.25
Hydrophobic surface: 305.733	Hydrophilic surface: 140.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.