MMsINC Database Search


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MMsINC code: MMs03504799

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C1c2c(CCC1(N)C)cccc2

InChI:

InChI=1/C11H13NO/c1-11(12)7-6-8-4-2-3-5-9(8)10(11)13/h2-5H,6-7,12H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0322 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.094	SlogP: 1.53287	Reactive groups: 0

Topological Properties
Globularity: 0.127069	Sterimol/B1: 2.76401	Sterimol/B2: 3.47895	Sterimol/B3: 3.9779
Sterimol/B4: 4.73365	Sterimol/L: 11.2202

Surface and Volume Properties
Accessible surface: 364.154	Positive charged surface: 227.381	Negative charged surface: 136.773	Volume: 179
Hydrophobic surface: 273.798	Hydrophilic surface: 90.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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.