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MMsINC code: MMs03312424

Type: Ionized
Formula: C₁₈H₂₈NO₃+

SMILES:

O(C)c1cc(ccc1OC)C1[NH+](CCC2(O)C1CCCC2)C

InChI:

InChI=1/C18H27NO3/c1-19-11-10-18(20)9-5-4-6-14(18)17(19)13-7-8-15(21-2)16(12-13)22-3/h7-8,12,14,17,20H,4-6,9-11H2,1-3H3/p+1/t14-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3337 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -2.82647	SlogP: 1.6801	Reactive groups: 0

Topological Properties
Globularity: 0.266836	Sterimol/B1: 2.24302	Sterimol/B2: 2.34927	Sterimol/B3: 7.1914
Sterimol/B4: 7.57377	Sterimol/L: 14.3638

Surface and Volume Properties
Accessible surface: 552.588	Positive charged surface: 484.568	Negative charged surface: 68.0195	Volume: 317.625
Hydrophobic surface: 476.126	Hydrophilic surface: 76.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03312423
PUBCHEM-ZINC05577319