MMsINC Database Search


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MMsINC code: MMs01546984

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

InChI=1/C21H25NO5/c1-4-12-26-18-11-8-16(13-19(18)25-3)21(24)27-14-20(23)22-17-9-6-15(5-2)7-10-17/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.588 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -5.38192	SlogP: 3.84187	Reactive groups: 0

Topological Properties
Globularity: 0.0122545	Sterimol/B1: 1.969	Sterimol/B2: 2.81832	Sterimol/B3: 3.28676
Sterimol/B4: 9.63516	Sterimol/L: 21.2838

Surface and Volume Properties
Accessible surface: 710.591	Positive charged surface: 492.701	Negative charged surface: 217.889	Volume: 367.875
Hydrophobic surface: 564.557	Hydrophilic surface: 146.034

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