MMsINC Database Search


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MMsINC code: MMs01961189

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CC(=O)Nc2ccc(cc2)C(C)C)C1=O

InChI:

InChI=1/C21H21NO4/c1-12(2)14-4-6-15(7-5-14)22-20(24)11-18-13(3)17-9-8-16(23)10-19(17)26-21(18)25/h4-10,12,23H,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.118 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -6.13175	SlogP: 4.2369	Reactive groups: 0

Topological Properties
Globularity: 0.0786154	Sterimol/B1: 2.21769	Sterimol/B2: 3.22327	Sterimol/B3: 5.41138
Sterimol/B4: 6.49174	Sterimol/L: 19.1919

Surface and Volume Properties
Accessible surface: 620.179	Positive charged surface: 374.77	Negative charged surface: 245.409	Volume: 337.75
Hydrophobic surface: 443.729	Hydrophilic surface: 176.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.