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MMsINC code: MMs03781081

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(C(N)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C11H15NO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,12H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4942 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.6562	SlogP: 1.83334	Reactive groups: 0

Topological Properties
Globularity: 0.05426	Sterimol/B1: 2.82838	Sterimol/B2: 2.8575	Sterimol/B3: 3.22641
Sterimol/B4: 5.20274	Sterimol/L: 11.8817

Surface and Volume Properties
Accessible surface: 397.788	Positive charged surface: 245.281	Negative charged surface: 152.507	Volume: 190.5
Hydrophobic surface: 288.095	Hydrophilic surface: 109.693

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

MMs03781082
PUBCHEM-ZINC06522824