MMsINC Database Search


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MMsINC code: MMs02857687

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O1c2c(nccc2)CCC1OCC(C)C

InChI:

InChI=1/C12H17NO2/c1-9(2)8-14-12-6-5-10-11(15-12)4-3-7-13-10/h3-4,7,9,12H,5-6,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5188 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.4698	SlogP: 2.40527	Reactive groups: 0

Topological Properties
Globularity: 0.0776014	Sterimol/B1: 2.55146	Sterimol/B2: 3.65088	Sterimol/B3: 4.29323
Sterimol/B4: 5.23541	Sterimol/L: 14.2427

Surface and Volume Properties
Accessible surface: 446.579	Positive charged surface: 336.869	Negative charged surface: 109.711	Volume: 215.5
Hydrophobic surface: 387.489	Hydrophilic surface: 59.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.