MMsINC Database Search


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MMsINC code: MMs01566216

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C22H25NO6/c1-3-4-13-28-19-11-9-18(10-12-19)22(26)29-15-20(24)23-14-16-5-7-17(8-6-16)21(25)27-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3229 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -5.18339	SlogP: 3.3917	Reactive groups: 0

Topological Properties
Globularity: 0.0148779	Sterimol/B1: 2.51717	Sterimol/B2: 3.29259	Sterimol/B3: 4.00677
Sterimol/B4: 7.011	Sterimol/L: 26.3706

Surface and Volume Properties
Accessible surface: 754.289	Positive charged surface: 510.044	Negative charged surface: 244.245	Volume: 387
Hydrophobic surface: 591.976	Hydrophilic surface: 162.313

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.