MMsINC Database Search


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MMsINC code: MMs00005422

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O1CC(NC1=O)Cc1ccccc1

InChI:

InChI=1/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3669 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.81814	SlogP: 1.33747	Reactive groups: 0

Topological Properties
Globularity: 0.0906378	Sterimol/B1: 2.44585	Sterimol/B2: 3.42719	Sterimol/B3: 3.93081
Sterimol/B4: 4.10119	Sterimol/L: 11.4199

Surface and Volume Properties
Accessible surface: 368.369	Positive charged surface: 222.996	Negative charged surface: 145.373	Volume: 171.375
Hydrophobic surface: 274.155	Hydrophilic surface: 94.214

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