MMsINC Database Search


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MMsINC code: MMs02245967

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(CCO)c1cc(ccc1)C(=O)N

InChI:

InChI=1/C9H11NO3/c10-9(12)7-2-1-3-8(6-7)13-5-4-11/h1-3,6,11H,4-5H2,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3825 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.48484	SlogP: 0.1566	Reactive groups: 0

Topological Properties
Globularity: 0.0210907	Sterimol/B1: 2.55316	Sterimol/B2: 2.62202	Sterimol/B3: 2.69258
Sterimol/B4: 6.05351	Sterimol/L: 12.8588

Surface and Volume Properties
Accessible surface: 383.865	Positive charged surface: 252.732	Negative charged surface: 131.133	Volume: 171.25
Hydrophobic surface: 224.851	Hydrophilic surface: 159.014

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.