MMsINC Database Search


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MMsINC code: MMs02231724

Type: Ionized
Formula: C₂₂H₂₈NO₅+

SMILES:

O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2[NH+](C)C)C=CC1=O

InChI:

InChI=1/C22H27NO5/c1-23(2)16-9-7-13-11-19(26-4)21(27-5)22(28-6)20(13)14-8-10-17(24)18(25-3)12-15(14)16/h8,10-12,16H,7,9H2,1-6H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.319 kcal/mol

Physical Properties
Molecular Weight: 386.468 g/mol	logS: -3.87196	SlogP: 1.59447	Reactive groups: 1

Topological Properties
Globularity: 0.215569	Sterimol/B1: 2.08961	Sterimol/B2: 4.5947	Sterimol/B3: 6.13623
Sterimol/B4: 6.44282	Sterimol/L: 16.2862

Surface and Volume Properties
Accessible surface: 632.662	Positive charged surface: 530.741	Negative charged surface: 101.921	Volume: 383.75
Hydrophobic surface: 530.076	Hydrophilic surface: 102.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02231723
NCID-ZINC01571734