MMsINC Database Search


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MMsINC code: MMs00866925

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C1CCCc2c1n(c1c2cccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4812 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.29418	SlogP: 3.05647	Reactive groups: 0

Topological Properties
Globularity: 0.0443567	Sterimol/B1: 1.969	Sterimol/B2: 2.9247	Sterimol/B3: 2.94649
Sterimol/B4: 7.25084	Sterimol/L: 11.8895

Surface and Volume Properties
Accessible surface: 398.469	Positive charged surface: 263.006	Negative charged surface: 129.902	Volume: 204.125
Hydrophobic surface: 357.173	Hydrophilic surface: 41.296

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.