MMsINC Database Search


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MMsINC code: MMs02292598

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(N(OC(=O)C)c1ccc(cc1)C)C(=O)C

InChI:

InChI=1/C11H13NO4/c1-8-4-6-11(7-5-8)12(15-9(2)13)16-10(3)14/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2077 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.4226	SlogP: 1.75762	Reactive groups: 0

Topological Properties
Globularity: 0.0640117	Sterimol/B1: 3.41458	Sterimol/B2: 3.41805	Sterimol/B3: 5.40966
Sterimol/B4: 5.4106	Sterimol/L: 11.4315

Surface and Volume Properties
Accessible surface: 448.706	Positive charged surface: 243.33	Negative charged surface: 205.376	Volume: 209.625
Hydrophobic surface: 379.41	Hydrophilic surface: 69.296

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.