MMsINC Database Search


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MMsINC code: MMs00785302

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(OCC=C)=O

InChI:

InChI=1/C21H21NO5/c1-4-13-27-21(24)18(14-15-9-11-16(25-2)12-10-15)22-20(23)17-7-5-6-8-19(17)26-3/h4-12,14H,1,13H2,2-3H3,(H,22,23)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.388 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.87544	SlogP: 3.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0473674	Sterimol/B1: 3.6396	Sterimol/B2: 4.01879	Sterimol/B3: 4.08574
Sterimol/B4: 7.1956	Sterimol/L: 18.6454

Surface and Volume Properties
Accessible surface: 652.343	Positive charged surface: 438.222	Negative charged surface: 214.121	Volume: 354.25
Hydrophobic surface: 536.843	Hydrophilic surface: 115.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.