MMsINC Database Search


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MMsINC code: MMs02815967

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O(C)c1nccc2c1cccc2

InChI:

InChI=1/C10H9NO/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6036 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.36626	SlogP: 2.2434	Reactive groups: 0

Topological Properties
Globularity: 0.0131081	Sterimol/B1: 2.37423	Sterimol/B2: 2.37489	Sterimol/B3: 3.42864
Sterimol/B4: 5.50327	Sterimol/L: 11.013

Surface and Volume Properties
Accessible surface: 355.211	Positive charged surface: 245.135	Negative charged surface: 98.1482	Volume: 162.375
Hydrophobic surface: 336.28	Hydrophilic surface: 18.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.