MMsINC Database Search


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MMsINC code: MMs00446281

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1Nc2c(cc(cc2)C)C(=C1)C

InChI:

InChI=1/C11H11NO/c1-7-3-4-10-9(5-7)8(2)6-11(13)12-10/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1574 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -3.01951	SlogP: 2.35042	Reactive groups: 0

Topological Properties
Globularity: 0.0233066	Sterimol/B1: 2.10388	Sterimol/B2: 2.51225	Sterimol/B3: 3.56346
Sterimol/B4: 5.34256	Sterimol/L: 11.1536

Surface and Volume Properties
Accessible surface: 368.897	Positive charged surface: 212.566	Negative charged surface: 156.331	Volume: 177
Hydrophobic surface: 294.272	Hydrophilic surface: 74.625

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.