MMsINC Database Search


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MMsINC code: MMs02213140

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.802 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.4396	SlogP: 2.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0289881	Sterimol/B1: 2.376	Sterimol/B2: 2.37698	Sterimol/B3: 4.11619
Sterimol/B4: 6.01448	Sterimol/L: 9.70439

Surface and Volume Properties
Accessible surface: 360.925	Positive charged surface: 222.666	Negative charged surface: 138.259	Volume: 176.875
Hydrophobic surface: 320.717	Hydrophilic surface: 40.208

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.