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MMsINC code: MMs00925701

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CCO)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C20H19NO5/c1-26-15-9-5-8-14(12-15)17-16(18(23)13-6-3-2-4-7-13)19(24)20(25)21(17)10-11-22/h2-9,12,17,22,24H,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4942 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.71044	SlogP: 2.3613	Reactive groups: 1

Topological Properties
Globularity: 0.192071	Sterimol/B1: 2.39959	Sterimol/B2: 3.61708	Sterimol/B3: 4.60465
Sterimol/B4: 10.7398	Sterimol/L: 13.355

Surface and Volume Properties
Accessible surface: 584.441	Positive charged surface: 380.509	Negative charged surface: 203.932	Volume: 331.75
Hydrophobic surface: 431.524	Hydrophilic surface: 152.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00925704
CHEMDIV-ZINC04095382