MMsINC Database Search


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MMsINC code: MMs00006513

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1cc(N(CC)CC)ccc1C=O

InChI:

InChI=1/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6028 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.61087	SlogP: 2.0509	Reactive groups: 1

Topological Properties
Globularity: 0.10409	Sterimol/B1: 2.22132	Sterimol/B2: 2.34712	Sterimol/B3: 3.90407
Sterimol/B4: 6.54444	Sterimol/L: 11.1261

Surface and Volume Properties
Accessible surface: 409.046	Positive charged surface: 276.843	Negative charged surface: 132.203	Volume: 202.25
Hydrophobic surface: 244.176	Hydrophilic surface: 164.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.