MMsINC Database Search


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MMsINC code: MMs00009669

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1cc(O)ccc1C(=O)NCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9074 kcal/mol

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

Topological Properties
Globularity: 0.0279615	Sterimol/B1: 2.55654	Sterimol/B2: 2.66266	Sterimol/B3: 2.72553
Sterimol/B4: 5.89148	Sterimol/L: 12.8588

Surface and Volume Properties
Accessible surface: 396.634	Positive charged surface: 272.006	Negative charged surface: 124.627	Volume: 177.625
Hydrophobic surface: 217.955	Hydrophilic surface: 178.679

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.