MMsINC Database Search


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MMsINC code: MMs03355555

Type: Ionized
Formula: C₂₁H₃₀NO₄+

SMILES:

O(CC(O)C[NH2+]CCOc1ccccc1C)c1cc(C)c(O)c(C)c1C

InChI:

InChI=1/C21H29NO4/c1-14-7-5-6-8-19(14)25-10-9-22-12-18(23)13-26-20-11-15(2)21(24)17(4)16(20)3/h5-8,11,18,22-24H,9-10,12-13H2,1-4H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3582 kcal/mol

Physical Properties
Molecular Weight: 360.474 g/mol	logS: -3.09992	SlogP: 2.00798	Reactive groups: 0

Topological Properties
Globularity: 0.0434306	Sterimol/B1: 2.17827	Sterimol/B2: 3.96032	Sterimol/B3: 5.72228
Sterimol/B4: 5.98759	Sterimol/L: 20.15

Surface and Volume Properties
Accessible surface: 691.074	Positive charged surface: 487.405	Negative charged surface: 203.669	Volume: 377.75
Hydrophobic surface: 609.801	Hydrophilic surface: 81.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03355554
PUBCHEM-ZINC05711963