MMsINC Database Search


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MMsINC code: MMs00079882

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C1N2CCCc3c2c(ccc3)C(=C1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7583 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.82524	SlogP: 2.38267	Reactive groups: 0

Topological Properties
Globularity: 0.0487531	Sterimol/B1: 2.80027	Sterimol/B2: 2.97524	Sterimol/B3: 4.82866
Sterimol/B4: 5.57645	Sterimol/L: 11.0813

Surface and Volume Properties
Accessible surface: 387.302	Positive charged surface: 247.268	Negative charged surface: 140.034	Volume: 198.5
Hydrophobic surface: 348.256	Hydrophilic surface: 39.046

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.