MMsINC Database Search


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MMsINC code: MMs00539085

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(CC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H25NO4/c1-4-25-18-12-10-17(11-13-18)21(24)22-19(14-20(23)26-5-2)16-8-6-15(3)7-9-16/h6-13,19H,4-5,14H2,1-3H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7719 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.76772	SlogP: 3.91352	Reactive groups: 1

Topological Properties
Globularity: 0.0917675	Sterimol/B1: 2.86429	Sterimol/B2: 5.20918	Sterimol/B3: 5.75763
Sterimol/B4: 9.65748	Sterimol/L: 17.3236

Surface and Volume Properties
Accessible surface: 678.714	Positive charged surface: 447.477	Negative charged surface: 231.237	Volume: 358.75
Hydrophobic surface: 571.328	Hydrophilic surface: 107.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.