MMsINC Database Search


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MMsINC code: MMs02335780

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OC(C(N)CCC)c1ccccc1

InChI:

InChI=1/C11H17NO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10-11,13H,2,6,12H2,1H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3695 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.89146	SlogP: 1.9429	Reactive groups: 0

Topological Properties
Globularity: 0.087385	Sterimol/B1: 2.67104	Sterimol/B2: 3.54138	Sterimol/B3: 3.58498
Sterimol/B4: 3.662	Sterimol/L: 13.5154

Surface and Volume Properties
Accessible surface: 407.219	Positive charged surface: 268.182	Negative charged surface: 139.038	Volume: 198
Hydrophobic surface: 309.099	Hydrophilic surface: 98.12

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

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

MMs02335781
NCID-ZINC01707604