MMsINC Database Search


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MMsINC code: MMs03481047

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1ccccc1C(=O)NCC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5579 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.57723	SlogP: 0.295	Reactive groups: 1

Topological Properties
Globularity: 0.0119568	Sterimol/B1: 2.40276	Sterimol/B2: 2.50548	Sterimol/B3: 3.92962
Sterimol/B4: 4.54089	Sterimol/L: 14.4702

Surface and Volume Properties
Accessible surface: 424.431	Positive charged surface: 282.676	Negative charged surface: 141.755	Volume: 190.75
Hydrophobic surface: 292.395	Hydrophilic surface: 132.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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.