MMsINC Database Search


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MMsINC code: MMs00668079

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(C(=O)c1ccc(cc1NC(=O)\C(=C\c1ccccc1)\C)C(OC)=O)C

InChI:

InChI=1/C20H19NO5/c1-13(11-14-7-5-4-6-8-14)18(22)21-17-12-15(19(23)25-2)9-10-16(17)20(24)26-3/h4-12H,1-3H3,(H,21,22)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.146 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.6411	SlogP: 3.3018	Reactive groups: 0

Topological Properties
Globularity: 0.134452	Sterimol/B1: 2.42253	Sterimol/B2: 2.56599	Sterimol/B3: 6.17468
Sterimol/B4: 11.2906	Sterimol/L: 14.3366

Surface and Volume Properties
Accessible surface: 629.793	Positive charged surface: 433.8	Negative charged surface: 195.994	Volume: 335.25
Hydrophobic surface: 552.866	Hydrophilic surface: 76.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.