MMsINC Database Search


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MMsINC code: MMs01696360

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)CNc1cc(OC)ccc1

InChI:

InChI=1/C21H23NO3/c1-13(2)18-11-19-15(9-21(23)25-20(19)8-14(18)3)12-22-16-6-5-7-17(10-16)24-4/h5-11,13,22H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.448 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -6.40005	SlogP: 4.54152	Reactive groups: 0

Topological Properties
Globularity: 0.102027	Sterimol/B1: 2.95458	Sterimol/B2: 4.27562	Sterimol/B3: 4.9499
Sterimol/B4: 8.18814	Sterimol/L: 16.1353

Surface and Volume Properties
Accessible surface: 609.257	Positive charged surface: 390.549	Negative charged surface: 218.708	Volume: 336.625
Hydrophobic surface: 474.009	Hydrophilic surface: 135.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.