MMsINC Database Search


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MMsINC code: MMs01195122

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O(C)c1cc(ccc1OC)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H21NO4/c1-21-12-16(14-6-4-5-7-17(14)21)15(11-20(22)23)13-8-9-18(24-2)19(10-13)25-3/h4-10,12,15H,11H2,1-3H3,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4188 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -3.48525	SlogP: 2.8266	Reactive groups: 0

Topological Properties
Globularity: 0.363955	Sterimol/B1: 3.92348	Sterimol/B2: 4.48815	Sterimol/B3: 6.8078
Sterimol/B4: 6.8597	Sterimol/L: 13.5354

Surface and Volume Properties
Accessible surface: 592.494	Positive charged surface: 408.679	Negative charged surface: 180.454	Volume: 331.75
Hydrophobic surface: 485.614	Hydrophilic surface: 106.88

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

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Parent related molecule:

MMs01195121
COMGENEX-ZINC06724495