MMsINC Database Search


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MMsINC code: MMs02817533

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

OC(C)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C11H13NO/c1-8(13)11-7-9-5-3-4-6-10(9)12(11)2/h3-8,13H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6146 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.81994	SlogP: 2.6863	Reactive groups: 0

Topological Properties
Globularity: 0.0700212	Sterimol/B1: 2.12011	Sterimol/B2: 3.91217	Sterimol/B3: 3.98853
Sterimol/B4: 4.66372	Sterimol/L: 11.6557

Surface and Volume Properties
Accessible surface: 381.945	Positive charged surface: 237.685	Negative charged surface: 138.402	Volume: 184.125
Hydrophobic surface: 313.262	Hydrophilic surface: 68.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.