MMsINC Database Search


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MMsINC code: MMs00673357

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1CCCC1CN1C(=O)c2c(ccc(Oc3cc(C)c(cc3)C)c2)C1=O

InChI:

InChI=1/C21H21NO4/c1-13-5-6-15(10-14(13)2)26-16-7-8-18-19(11-16)21(24)22(20(18)23)12-17-4-3-9-25-17/h5-8,10-11,17H,3-4,9,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.766 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.3603	SlogP: 3.87074	Reactive groups: 0

Topological Properties
Globularity: 0.050752	Sterimol/B1: 2.43156	Sterimol/B2: 2.62704	Sterimol/B3: 4.79718
Sterimol/B4: 7.27547	Sterimol/L: 17.6718

Surface and Volume Properties
Accessible surface: 622.241	Positive charged surface: 403.691	Negative charged surface: 218.55	Volume: 337.25
Hydrophobic surface: 544.939	Hydrophilic surface: 77.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.