MMsINC Database Search


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MMsINC code: MMs00459248

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

Oc1[nH]c2c(cccc2)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1134 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -4.05047	SlogP: 3.5405	Reactive groups: 0

Topological Properties
Globularity: 0.0831428	Sterimol/B1: 3.17366	Sterimol/B2: 3.33385	Sterimol/B3: 3.71273
Sterimol/B4: 5.51563	Sterimol/L: 12.828

Surface and Volume Properties
Accessible surface: 421.98	Positive charged surface: 224.412	Negative charged surface: 192.884	Volume: 211.125
Hydrophobic surface: 352.55	Hydrophilic surface: 69.43

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.