MMsINC Database Search


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MMsINC code: MMs01618419

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(CC)c1cc(ccc1OCC)C(NC(=O)Cc1ccc(OC)cc1)C

InChI:

InChI=1/C21H27NO4/c1-5-25-19-12-9-17(14-20(19)26-6-2)15(3)22-21(23)13-16-7-10-18(24-4)11-8-16/h7-12,14-15H,5-6,13H2,1-4H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3536 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -4.49315	SlogP: 4.00797	Reactive groups: 0

Topological Properties
Globularity: 0.0684051	Sterimol/B1: 2.40701	Sterimol/B2: 2.50845	Sterimol/B3: 6.20607
Sterimol/B4: 8.7	Sterimol/L: 20.5206

Surface and Volume Properties
Accessible surface: 701.442	Positive charged surface: 505.645	Negative charged surface: 195.797	Volume: 365.875
Hydrophobic surface: 584.041	Hydrophilic surface: 117.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.