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NCID-ZINC05161017

MMsINC code: MMs02445490

Type: Ionized
Formula: C₁₉H₂₈NO₃+

SMILES:

O(C)c1cc2C3[NH+](C4C(CCCC4)C(O)C3)CCc2cc1OC

InChI:

InChI=1/C19H27NO3/c1-22-18-9-12-7-8-20-15-6-4-3-5-13(15)17(21)11-16(20)14(12)10-19(18)23-2/h9-10,13,15-17,21H,3-8,11H2,1-2H3/p+1/t13-,15+,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5271 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 318.437 g/mol	logS: -3.01034	SlogP: 1.60477	Reactive groups: 0

Topological Properties
Globularity: 0.0912902	Sterimol/B1: 2.45541	Sterimol/B2: 3.14006	Sterimol/B3: 4.37641
Sterimol/B4: 7.32943	Sterimol/L: 15.0522

Surface and Volume Properties
Accessible surface: 551.942	Positive charged surface: 460.535	Negative charged surface: 91.4069	Volume: 323.875
Hydrophobic surface: 490.818	Hydrophilic surface: 61.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02445489
NCID-ZINC05161017