MMsINC Database Search


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MMsINC code: MMs02833258

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCC)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C20H23NO4/c1-4-12-25-18-10-8-15(13-19(18)24-3)9-11-20(22)21-16-6-5-7-17(14-16)23-2/h5-11,13-14H,4,12H2,1-3H3,(H,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.253 kcal/mol

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

Topological Properties
Globularity: 0.0147888	Sterimol/B1: 2.20699	Sterimol/B2: 2.5108	Sterimol/B3: 3.38804
Sterimol/B4: 8.65885	Sterimol/L: 21.1275

Surface and Volume Properties
Accessible surface: 662.696	Positive charged surface: 464.527	Negative charged surface: 198.169	Volume: 342.75
Hydrophobic surface: 569.088	Hydrophilic surface: 93.608

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.