MMsINC Database Search


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MMsINC code: MMs03537740

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1cccc(O)c1C(=O)NCCO

InChI:

InChI=1/C9H11NO4/c11-5-4-10-9(14)8-6(12)2-1-3-7(8)13/h1-3,11-13H,4-5H2,(H,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3509 kcal/mol

Physical Properties
Molecular Weight: 197.19 g/mol	logS: -0.60457	SlogP: -0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.114383	Sterimol/B1: 2.45485	Sterimol/B2: 3.9074	Sterimol/B3: 4.38856
Sterimol/B4: 4.51386	Sterimol/L: 12.3382

Surface and Volume Properties
Accessible surface: 404.559	Positive charged surface: 270.377	Negative charged surface: 134.182	Volume: 178
Hydrophobic surface: 227.388	Hydrophilic surface: 177.171

Pharmacophoric Properties
Hydrogen bond donors: 4	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.