MMsINC Database Search


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MMsINC code: MMs01430744

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)c1cc(n(CCC(C)C)c1C)C

InChI:

InChI=1/C21H27NO4/c1-14(2)9-10-22-15(3)11-19(16(22)4)20(24)13-26-21(25)18-7-5-17(12-23)6-8-18/h5-8,11,14,23H,9-10,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8875 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.16031	SlogP: 4.21584	Reactive groups: 0

Topological Properties
Globularity: 0.0220934	Sterimol/B1: 2.41635	Sterimol/B2: 3.27798	Sterimol/B3: 3.98667
Sterimol/B4: 6.75735	Sterimol/L: 21.8611

Surface and Volume Properties
Accessible surface: 675.843	Positive charged surface: 434.531	Negative charged surface: 241.312	Volume: 367.75
Hydrophobic surface: 498.858	Hydrophilic surface: 176.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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.