MMsINC Database Search


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MMsINC code: MMs00293604

Type: Ionized
Formula: C₁₆H₂₄NO₃+

SMILES:

O(C(=O)c1ccccc1OC)C1CC([NH+](CC1C)C)C

InChI:

InChI=1/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-7-5-6-8-14(13)19-4/h5-8,11-12,15H,9-10H2,1-4H3/p+1/t11-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0238 kcal/mol

Physical Properties
Molecular Weight: 278.372 g/mol	logS: -2.77185	SlogP: 1.1636	Reactive groups: 0

Topological Properties
Globularity: 0.124064	Sterimol/B1: 2.36212	Sterimol/B2: 3.59404	Sterimol/B3: 6.24378
Sterimol/B4: 6.41307	Sterimol/L: 14.7964

Surface and Volume Properties
Accessible surface: 544.047	Positive charged surface: 413.844	Negative charged surface: 130.203	Volume: 292
Hydrophobic surface: 446.342	Hydrophilic surface: 97.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs00293603
ASINEX-ZINC03901934