MMsINC Database Search


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MMsINC code: MMs02782704

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(OC)=O

InChI:

InChI=1/C21H23NO4/c1-15(2)14-26-18-11-9-17(10-12-18)20(23)22-19(21(24)25-3)13-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3,(H,22,23)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.252 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.05958	SlogP: 3.6653	Reactive groups: 0

Topological Properties
Globularity: 0.0219461	Sterimol/B1: 2.35578	Sterimol/B2: 4.18117	Sterimol/B3: 4.66821
Sterimol/B4: 4.89256	Sterimol/L: 20.5136

Surface and Volume Properties
Accessible surface: 645.369	Positive charged surface: 416.504	Negative charged surface: 228.865	Volume: 350.5
Hydrophobic surface: 547.419	Hydrophilic surface: 97.95

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.