MMsINC Database Search


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MMsINC code: MMs01508780

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

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

InChI:

InChI=1/C22H25NO6/c1-5-28-17-10-6-15(7-11-17)20(24)23-19(14(2)3)22(26)29-18-12-8-16(9-13-18)21(25)27-4/h6-14,19H,5H2,1-4H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.692 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -5.16158	SlogP: 3.2319	Reactive groups: 0

Topological Properties
Globularity: 0.0396536	Sterimol/B1: 2.47151	Sterimol/B2: 2.68388	Sterimol/B3: 4.53476
Sterimol/B4: 9.36672	Sterimol/L: 21.2066

Surface and Volume Properties
Accessible surface: 711.236	Positive charged surface: 461.779	Negative charged surface: 249.457	Volume: 385
Hydrophobic surface: 558.033	Hydrophilic surface: 153.203

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.