MMsINC Database Search


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MMsINC code: MMs00019989

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(Cc1ccccc1)C1=CC(=O)NC=C1

InChI:

InChI=1/C12H11NO2/c14-12-8-11(6-7-13-12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.435 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.54465	SlogP: 1.997	Reactive groups: 0

Topological Properties
Globularity: 0.0895708	Sterimol/B1: 3.57584	Sterimol/B2: 3.6167	Sterimol/B3: 3.62435
Sterimol/B4: 4.28199	Sterimol/L: 13.8129

Surface and Volume Properties
Accessible surface: 418.559	Positive charged surface: 226.381	Negative charged surface: 192.178	Volume: 198.25
Hydrophobic surface: 329.979	Hydrophilic surface: 88.58

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