MMsINC Database Search


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MMsINC code: MMs03213238

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O(Cc1c2c(cnc1)C(CC2)C)C

InChI:

InChI=1/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2848 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.80573	SlogP: 2.54407	Reactive groups: 0

Topological Properties
Globularity: 0.0527248	Sterimol/B1: 2.51112	Sterimol/B2: 3.43394	Sterimol/B3: 4.13239
Sterimol/B4: 4.19162	Sterimol/L: 12.9873

Surface and Volume Properties
Accessible surface: 396.737	Positive charged surface: 332.31	Negative charged surface: 64.4266	Volume: 190.125
Hydrophobic surface: 353.328	Hydrophilic surface: 43.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.