MMsINC Database Search


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MMsINC code: MMs02236685

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O1CCOC12CC(NCC2)CC(O)c1ccccc1

InChI:

InChI=1/C15H21NO3/c17-14(12-4-2-1-3-5-12)10-13-11-15(6-7-16-13)18-8-9-19-15/h1-5,13-14,16-17H,6-11H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2742 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.16707	SlogP: 1.7007	Reactive groups: 0

Topological Properties
Globularity: 0.0702826	Sterimol/B1: 2.68394	Sterimol/B2: 3.60772	Sterimol/B3: 4.35211
Sterimol/B4: 5.01704	Sterimol/L: 15.5453

Surface and Volume Properties
Accessible surface: 503.674	Positive charged surface: 367.465	Negative charged surface: 136.21	Volume: 263.125
Hydrophobic surface: 438.149	Hydrophilic surface: 65.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02236686
NCID-ZINC01578710