MMsINC Database Search


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MMsINC code: MMs01222777

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC(O)CN1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H25NO2/c1-13-6-7-16(10-14(13)2)19-12-15(18)11-17-8-4-3-5-9-17/h6-7,10,15,18H,3-5,8-9,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7367 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.8326	SlogP: 2.52904	Reactive groups: 0

Topological Properties
Globularity: 0.0340245	Sterimol/B1: 2.78154	Sterimol/B2: 3.01425	Sterimol/B3: 4.19528
Sterimol/B4: 4.9953	Sterimol/L: 17.3784

Surface and Volume Properties
Accessible surface: 551.626	Positive charged surface: 402.176	Negative charged surface: 149.45	Volume: 282.75
Hydrophobic surface: 503.293	Hydrophilic surface: 48.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01222778
ENAMINE-ZINC00064556