MMsINC Database Search


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MMsINC code: MMs00831088

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

Oc1ccccc1-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H11NO/c16-14-8-4-2-6-11(14)13-9-10-5-1-3-7-12(10)15-13/h1-9,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.282 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.70801	SlogP: 3.5405	Reactive groups: 0

Topological Properties
Globularity: 0.0238444	Sterimol/B1: 2.48029	Sterimol/B2: 2.76844	Sterimol/B3: 3.21427
Sterimol/B4: 4.68104	Sterimol/L: 13.8191

Surface and Volume Properties
Accessible surface: 428.947	Positive charged surface: 225.92	Negative charged surface: 197.184	Volume: 209.625
Hydrophobic surface: 373.462	Hydrophilic surface: 55.485

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