MMsINC Database Search


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MMsINC code: MMs00696818

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(NC(=O)\C=C\c2ccc(OCCC)cc2)ccc1OC

InChI:

InChI=1/C20H23NO4/c1-4-13-25-17-9-5-15(6-10-17)7-12-20(22)21-16-8-11-18(23-2)19(14-16)24-3/h5-12,14H,4,13H2,1-3H3,(H,21,22)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.636 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.54081	SlogP: 4.1445	Reactive groups: 0

Topological Properties
Globularity: 0.0144679	Sterimol/B1: 2.49775	Sterimol/B2: 3.78584	Sterimol/B3: 3.95444
Sterimol/B4: 6.45265	Sterimol/L: 22.2933

Surface and Volume Properties
Accessible surface: 663	Positive charged surface: 462.101	Negative charged surface: 200.898	Volume: 341.25
Hydrophobic surface: 569.47	Hydrophilic surface: 93.53

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.