MMsINC Database Search


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MMsINC code: MMs02259930

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O1CC1COc1cc(ccc1)C(=O)N

InChI:

InChI=1/C10H11NO3/c11-10(12)7-2-1-3-8(4-7)13-5-9-6-14-9/h1-4,9H,5-6H2,(H2,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6475 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.97886	SlogP: 0.5631	Reactive groups: 1

Topological Properties
Globularity: 0.01229	Sterimol/B1: 2.34577	Sterimol/B2: 2.56297	Sterimol/B3: 2.9512
Sterimol/B4: 5.9036	Sterimol/L: 14.238

Surface and Volume Properties
Accessible surface: 399.652	Positive charged surface: 221.608	Negative charged surface: 178.044	Volume: 182
Hydrophobic surface: 263.638	Hydrophilic surface: 136.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.