MMsINC Database Search


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MMsINC code: MMs01195002

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(C)c1cc(cc(OC)c1)C(CC(=O)[O-])c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H23NO4/c1-4-22-13-19(17-7-5-6-8-20(17)22)18(12-21(23)24)14-9-15(25-2)11-16(10-14)26-3/h5-11,13,18H,4,12H2,1-3H3,(H,23,24)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.916 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -3.81246	SlogP: 3.2167	Reactive groups: 0

Topological Properties
Globularity: 0.353472	Sterimol/B1: 2.68711	Sterimol/B2: 3.26247	Sterimol/B3: 7.99376
Sterimol/B4: 8.11681	Sterimol/L: 13.7415

Surface and Volume Properties
Accessible surface: 628.727	Positive charged surface: 422.46	Negative charged surface: 201.873	Volume: 350.25
Hydrophobic surface: 498.082	Hydrophilic surface: 130.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01195001
COMGENEX-ZINC06724369