MMsINC Database Search


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MMsINC code: MMs02839263

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1ccc(Nc2ccc(cc2)C=O)cc1

InChI:

InChI=1/C13H11NO2/c15-9-10-1-3-11(4-2-10)14-12-5-7-13(16)8-6-12/h1-9,14,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3636 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.64936	SlogP: 2.9483	Reactive groups: 1

Topological Properties
Globularity: 0.0481272	Sterimol/B1: 2.2599	Sterimol/B2: 3.07446	Sterimol/B3: 3.27335
Sterimol/B4: 4.76585	Sterimol/L: 13.8467

Surface and Volume Properties
Accessible surface: 421.375	Positive charged surface: 251.422	Negative charged surface: 169.953	Volume: 206.125
Hydrophobic surface: 289.316	Hydrophilic surface: 132.059

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.