MMsINC Database Search


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MMsINC code: MMs02818764

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1Nc2c(cccc2)C(C)=C1C

InChI:

InChI=1/C11H11NO/c1-7-8(2)11(13)12-10-6-4-3-5-9(7)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)=37.4508 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.56254	SlogP: 2.4321	Reactive groups: 0

Topological Properties
Globularity: 0.0231957	Sterimol/B1: 2.16196	Sterimol/B2: 2.5105	Sterimol/B3: 2.51776
Sterimol/B4: 6.47966	Sterimol/L: 11.0107

Surface and Volume Properties
Accessible surface: 358.021	Positive charged surface: 209.549	Negative charged surface: 148.473	Volume: 177.125
Hydrophobic surface: 288.481	Hydrophilic surface: 69.54

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.