MMsINC Database Search


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MMsINC code: MMs00106333

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C)c1c2NC(=O)C=C(c2ccc1)C

InChI:

InChI=1/C11H11NO2/c1-7-6-10(13)12-11-8(7)4-3-5-9(11)14-2/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2075 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.59597	SlogP: 2.0506	Reactive groups: 0

Topological Properties
Globularity: 0.0183561	Sterimol/B1: 2.37316	Sterimol/B2: 2.37726	Sterimol/B3: 3.81873
Sterimol/B4: 6.16259	Sterimol/L: 11.8784

Surface and Volume Properties
Accessible surface: 378.69	Positive charged surface: 248.013	Negative charged surface: 130.676	Volume: 184
Hydrophobic surface: 303.558	Hydrophilic surface: 75.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.