MMsINC Database Search


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MMsINC code: MMs01782286

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1c2c(ccc(NC(=C)C3C4C(CC3=O)C4(C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C20H21NO3/c1-10-7-17(23)24-16-8-12(5-6-13(10)16)21-11(2)18-15(22)9-14-19(18)20(14,3)4/h5-8,14,18-19,21H,2,9H2,1,3-4H3/t14-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.088 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.42539	SlogP: 3.7957	Reactive groups: 1

Topological Properties
Globularity: 0.0668234	Sterimol/B1: 3.58698	Sterimol/B2: 3.69838	Sterimol/B3: 4.46142
Sterimol/B4: 6.29803	Sterimol/L: 16.4558

Surface and Volume Properties
Accessible surface: 570.324	Positive charged surface: 328.448	Negative charged surface: 241.876	Volume: 319.875
Hydrophobic surface: 430.991	Hydrophilic surface: 139.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.