MMsINC Database Search


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MMsINC code: MMs00011983

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

OCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C13H11NO/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7076 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.91843	SlogP: 3.0107	Reactive groups: 0

Topological Properties
Globularity: 0.0247061	Sterimol/B1: 2.3079	Sterimol/B2: 2.80513	Sterimol/B3: 2.84385
Sterimol/B4: 7.11547	Sterimol/L: 11.9328

Surface and Volume Properties
Accessible surface: 401.952	Positive charged surface: 216.409	Negative charged surface: 174.686	Volume: 199.125
Hydrophobic surface: 341.073	Hydrophilic surface: 60.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.