MMsINC Database Search


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MMsINC code: MMs01532342

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC(O)CN1CCCCC1C)c1cc(ccc1C)C

InChI:

InChI=1/C17H27NO2/c1-13-7-8-14(2)17(10-13)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6653 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -2.84636	SlogP: 2.91754	Reactive groups: 0

Topological Properties
Globularity: 0.0590256	Sterimol/B1: 2.12211	Sterimol/B2: 2.72286	Sterimol/B3: 4.49094
Sterimol/B4: 7.52002	Sterimol/L: 16.4791

Surface and Volume Properties
Accessible surface: 567.11	Positive charged surface: 415.4	Negative charged surface: 151.709	Volume: 299.875
Hydrophobic surface: 514.352	Hydrophilic surface: 52.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01532343
ENAMINE-ZINC04167140