MMsINC Database Search


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MMsINC code: MMs00135985

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(CC(=O)N)c1cc(ccc1OC)C=O

InChI:

InChI=1/C10H11NO4/c1-14-8-3-2-7(5-12)4-9(8)15-6-10(11)13/h2-5H,6H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2667 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.77031	SlogP: 0.3718	Reactive groups: 1

Topological Properties
Globularity: 0.0160004	Sterimol/B1: 2.3731	Sterimol/B2: 2.37678	Sterimol/B3: 2.56502
Sterimol/B4: 8.60088	Sterimol/L: 11.7505

Surface and Volume Properties
Accessible surface: 423.719	Positive charged surface: 293.251	Negative charged surface: 130.468	Volume: 192.125
Hydrophobic surface: 232.412	Hydrophilic surface: 191.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.