MMsINC Database Search


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MMsINC code: MMs02826652

Type: Ionized
Formula: C₂₂H₃₀NO₄+

SMILES:

O1C(CC2(CCCC2)C1=O)(CC(OC1CC[NH+](CC1)C)=O)c1ccccc1

InChI:

InChI=1/C22H29NO4/c1-23-13-9-18(10-14-23)26-19(24)15-22(17-7-3-2-4-8-17)16-21(20(25)27-22)11-5-6-12-21/h2-4,7-8,18H,5-6,9-16H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3125 kcal/mol

Physical Properties
Molecular Weight: 372.485 g/mol	logS: -4.04705	SlogP: 2.3111	Reactive groups: 1

Topological Properties
Globularity: 0.0867942	Sterimol/B1: 3.09949	Sterimol/B2: 4.04044	Sterimol/B3: 4.34684
Sterimol/B4: 7.68299	Sterimol/L: 17.3046

Surface and Volume Properties
Accessible surface: 637.012	Positive charged surface: 483.563	Negative charged surface: 153.449	Volume: 374.875
Hydrophobic surface: 526.747	Hydrophilic surface: 110.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02826651
PUBCHEM-ZINC01852761