MMsINC Database Search


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MMsINC code: MMs02890067

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1cc(cc(O)c1)C(=O)NCCO

InChI:

InChI=1/C9H11NO4/c11-2-1-10-9(14)6-3-7(12)5-8(13)4-6/h3-5,11-13H,1-2H2,(H,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6614 kcal/mol

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

Topological Properties
Globularity: 0.029145	Sterimol/B1: 2.49139	Sterimol/B2: 2.73476	Sterimol/B3: 2.95165
Sterimol/B4: 5.8919	Sterimol/L: 12.5797

Surface and Volume Properties
Accessible surface: 403.027	Positive charged surface: 269.986	Negative charged surface: 133.041	Volume: 177.375
Hydrophobic surface: 207.685	Hydrophilic surface: 195.342

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.