MMsINC Database Search


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MMsINC code: MMs03210916

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

Oc1cc(O)c(N)cc1CCCCC

InChI:

InChI=1/C11H17NO2/c1-2-3-4-5-8-6-9(12)11(14)7-10(8)13/h6-7,13-14H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6265 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -2.60321	SlogP: 2.41267	Reactive groups: 0

Topological Properties
Globularity: 0.0536003	Sterimol/B1: 2.72637	Sterimol/B2: 3.55203	Sterimol/B3: 3.86368
Sterimol/B4: 4.51181	Sterimol/L: 14.2281

Surface and Volume Properties
Accessible surface: 433.2	Positive charged surface: 312.238	Negative charged surface: 120.962	Volume: 203
Hydrophobic surface: 269.441	Hydrophilic surface: 163.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.