MMsINC Database Search


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MMsINC code: MMs00567664

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-4-25-18-12-10-16(11-13-18)19(14-20(23)26-5-2)22-21(24)17-8-6-15(3)7-9-17/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)=67.2434 kcal/mol

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

Topological Properties
Globularity: 0.0681218	Sterimol/B1: 2.23285	Sterimol/B2: 3.45085	Sterimol/B3: 4.18012
Sterimol/B4: 12.5031	Sterimol/L: 17.2762

Surface and Volume Properties
Accessible surface: 669.205	Positive charged surface: 434.548	Negative charged surface: 234.656	Volume: 357.875
Hydrophobic surface: 560.325	Hydrophilic surface: 108.88

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.