MMsINC Database Search


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MMsINC code: MMs02808526

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O1NC(CCC1=O)c1ccccc1

InChI:

InChI=1/C10H11NO2/c12-10-7-6-9(11-13-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.243 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.69643	SlogP: 1.6648	Reactive groups: 0

Topological Properties
Globularity: 0.0952792	Sterimol/B1: 2.7843	Sterimol/B2: 3.44565	Sterimol/B3: 3.52506
Sterimol/B4: 3.87268	Sterimol/L: 12.0581

Surface and Volume Properties
Accessible surface: 364.023	Positive charged surface: 196.021	Negative charged surface: 168.002	Volume: 172.125
Hydrophobic surface: 287.732	Hydrophilic surface: 76.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.