MMsINC Database Search


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MMsINC code: MMs02034999

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC(O)CN1CC(CCC1)C)c1cc(ccc1)C

InChI:

InChI=1/C16H25NO2/c1-13-5-3-7-16(9-13)19-12-15(18)11-17-8-4-6-14(2)10-17/h3,5,7,9,14-15,18H,4,6,8,10-12H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6091 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.56045	SlogP: 2.46662	Reactive groups: 0

Topological Properties
Globularity: 0.0326858	Sterimol/B1: 2.99647	Sterimol/B2: 3.3246	Sterimol/B3: 3.49222
Sterimol/B4: 5.55961	Sterimol/L: 17.9575

Surface and Volume Properties
Accessible surface: 555.249	Positive charged surface: 400.41	Negative charged surface: 154.839	Volume: 282.875
Hydrophobic surface: 485.971	Hydrophilic surface: 69.278

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

MMs02035000
IFLAB-ZINC04276562