MMsINC Database Search


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MMsINC code: MMs03481229

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1cc(O)ccc1C(N)C(OC)=O

InChI:

InChI=1/C9H11NO4/c1-14-9(13)8(10)6-3-2-5(11)4-7(6)12/h2-4,8,11-12H,10H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2841 kcal/mol

Physical Properties
Molecular Weight: 197.19 g/mol	logS: -0.73407	SlogP: 0.3661	Reactive groups: 0

Topological Properties
Globularity: 0.12924	Sterimol/B1: 2.50699	Sterimol/B2: 2.54401	Sterimol/B3: 4.13173
Sterimol/B4: 5.7248	Sterimol/L: 11.9724

Surface and Volume Properties
Accessible surface: 389.091	Positive charged surface: 261.631	Negative charged surface: 127.46	Volume: 179.875
Hydrophobic surface: 222.928	Hydrophilic surface: 166.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.