MMsINC Database Search


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MMsINC code: MMs01309767

Type: Ionized
Formula: C₁₉H₂₀NO₅-

SMILES:

O(c1ccc(OCC(=O)NC(C(C)C)C(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C19H21NO5/c1-13(2)18(19(22)23)20-17(21)12-24-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,13,18H,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6758 kcal/mol

Physical Properties
Molecular Weight: 342.371 g/mol	logS: -4.37758	SlogP: 1.7484	Reactive groups: 0

Topological Properties
Globularity: 0.0334806	Sterimol/B1: 3.11445	Sterimol/B2: 3.29252	Sterimol/B3: 3.98924
Sterimol/B4: 5.12804	Sterimol/L: 19.784

Surface and Volume Properties
Accessible surface: 625.536	Positive charged surface: 358.376	Negative charged surface: 267.161	Volume: 332.5
Hydrophobic surface: 471.344	Hydrophilic surface: 154.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01309766
ENAMINE-ZINC03215678