MMsINC Database Search


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MMsINC code: MMs02424724

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C1N2CC(Cc3c2c(C=C1)ccc3)C

InChI:

InChI=1/C13H13NO/c1-9-7-11-4-2-3-10-5-6-12(15)14(8-9)13(10)11/h2-6,9H,7-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3711 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.69661	SlogP: 2.23857	Reactive groups: 0

Topological Properties
Globularity: 0.049951	Sterimol/B1: 2.72329	Sterimol/B2: 3.04716	Sterimol/B3: 4.8358
Sterimol/B4: 5.14725	Sterimol/L: 10.9102

Surface and Volume Properties
Accessible surface: 388.36	Positive charged surface: 244.218	Negative charged surface: 144.142	Volume: 199
Hydrophobic surface: 328.008	Hydrophilic surface: 60.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.