MMsINC Database Search


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MMsINC code: MMs03232606

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O1C(c2c(cccc2C(=O)N(C(C)C)C(C)C)C1=O)c1ccccc1

InChI:

InChI=1/C21H23NO3/c1-13(2)22(14(3)4)20(23)16-11-8-12-17-18(16)19(25-21(17)24)15-9-6-5-7-10-15/h5-14,19H,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2366 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.00589	SlogP: 4.3009	Reactive groups: 0

Topological Properties
Globularity: 0.346793	Sterimol/B1: 2.28688	Sterimol/B2: 5.00458	Sterimol/B3: 6.43609
Sterimol/B4: 6.70665	Sterimol/L: 12.938

Surface and Volume Properties
Accessible surface: 522.18	Positive charged surface: 301.261	Negative charged surface: 220.918	Volume: 337
Hydrophobic surface: 380.242	Hydrophilic surface: 141.938

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

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.