MMsINC Database Search


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MMsINC code: MMs02843748

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O(C(n1c2c(cccc2)cc1)C)CC#C

InChI:

InChI=1/C13H13NO/c1-3-10-15-11(2)14-9-8-12-6-4-5-7-13(12)14/h1,4-9,11H,10H2,2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3828 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.83802	SlogP: 2.90511	Reactive groups: 0

Topological Properties
Globularity: 0.0970193	Sterimol/B1: 2.28078	Sterimol/B2: 2.43827	Sterimol/B3: 4.69413
Sterimol/B4: 5.99379	Sterimol/L: 14.3869

Surface and Volume Properties
Accessible surface: 441.623	Positive charged surface: 223.972	Negative charged surface: 211.126	Volume: 213.625
Hydrophobic surface: 376.095	Hydrophilic surface: 65.528

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.