MMsINC Database Search


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MMsINC code: MMs00529558

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(OC1)cc1N(C(=O)c3ccc(OC)cc3)C(C=C(c1c2)C)(C)C

InChI:

InChI=1/C21H21NO4/c1-13-11-21(2,3)22(20(23)14-5-7-15(24-4)8-6-14)17-10-19-18(9-16(13)17)25-12-26-19/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.52 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.8674	SlogP: 4.2662	Reactive groups: 0

Topological Properties
Globularity: 0.140746	Sterimol/B1: 2.35719	Sterimol/B2: 3.72081	Sterimol/B3: 5.57556
Sterimol/B4: 7.17531	Sterimol/L: 14.221

Surface and Volume Properties
Accessible surface: 563.554	Positive charged surface: 385.011	Negative charged surface: 178.542	Volume: 332.375
Hydrophobic surface: 452.393	Hydrophilic surface: 111.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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.