MMsINC Database Search


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MMsINC code: MMs01775234

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCC=C)=O

InChI:

InChI=1/C16H18N2O5/c1-4-7-23-15(20)13-9(2)17-16(21)18-14(13)10-5-6-11(19)12(8-10)22-3/h4-6,8,13-14,19H,1-2,7H2,3H3,(H2,17,18,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3324 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.43216	SlogP: 1.7093	Reactive groups: 1

Topological Properties
Globularity: 0.123319	Sterimol/B1: 2.28467	Sterimol/B2: 4.12331	Sterimol/B3: 4.18674
Sterimol/B4: 8.20904	Sterimol/L: 15.8557

Surface and Volume Properties
Accessible surface: 571.891	Positive charged surface: 375.548	Negative charged surface: 196.343	Volume: 292.75
Hydrophobic surface: 312.894	Hydrophilic surface: 258.997

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.