MMsINC Database Search


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MMsINC code: MMs02364868

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1cc(NC(=O)C2CC2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4524 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.53388	SlogP: 1.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0488508	Sterimol/B1: 2.74946	Sterimol/B2: 3.0206	Sterimol/B3: 3.04379
Sterimol/B4: 5.40216	Sterimol/L: 12.3635

Surface and Volume Properties
Accessible surface: 392.694	Positive charged surface: 237.136	Negative charged surface: 155.558	Volume: 174.125
Hydrophobic surface: 255.826	Hydrophilic surface: 136.868

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